tert-butyl 5-fluoro-4-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]pent-4-enoate;cyclohexylbenzene;4-[2-(fluoromethylidene)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid;methane;2,2,2-trifluoro-N-[3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;tritiomethane

C107H127F10N5O15 — CID 159048632

IUPACtert-butyl 5-fluoro-4-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]pent-4-enoate;cyclohexylbenzene;4-[2-(fluoromethylidene)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid;methane;2,2,2-trifluoro-N-[3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;tritiomethane
SMILESC.CC(C)(C)OC(=O)CCC(=CF)COc1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1.CC(C)(C)OC(=O)CCC(=CF)COc1ccc(C(=O)O)cc1.O=C(c1ccc(OC/C(=C\F)CNC(=O)C(F)(F)F)cc1)N1CCC(c2ccccc2)CC1.O=C(c1ccc(OCC(=CF)CNC(=O)C(F)(F)F)cc1)N1CCC(c2ccccc2)CC1.[3H]C.c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C28H34FNO4.2C24H24F4N2O3.C17H21FO5.C12H16.2CH4/c1-28(2,3)34-26(31)14-9-21(19-29)20-33-25-12-10-24(11-13-25)27(32)30-17-15-23(16-18-30)22-7-5-4-6-8-22;2*25-14-17(15-29-23(32)24(26,27)28)16-33-21-8-6-20(7-9-21)22(31)30-12-10-19(11-13-30)18-4-2-1-3-5-18;1-17(2,3)23-15(19)9-4-12(10-18)11-22-14-7-5-13(6-8-14)16(20)21;1-3-7-11(8-4-1)12-9-5-2-6-10-12;;/h4-8,10-13,19,23H,9,14-18,20H2,1-3H3;2*1-9,14,19H,10-13,15-16H2,(H,29,32);5-8,10H,4,9,11H2,1-3H3,(H,20,21);1,3-4,7-8,12H,2,5-6,9-10H2;2*1H4/b;17-14-;;;;;/i;;;;;1T;
InChIKeyUBMPFFQGTVAKQQ-RABGKNRBSA-N
MW1915.20 g/mol
LogP24.04
Rot. Bonds30

About tert-butyl 5-fluoro-4-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]pent-4-enoate;cyclohexylbenzene;4-[2-(fluoromethylidene)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid;methane;2,2,2-trifluoro-N-[3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;tritiomethane

tert-butyl 5-fluoro-4-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]pent-4-enoate;cyclohexylbenzene;4-[2-(fluoromethylidene)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid;methane;2,2,2-trifluoro-N-[3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;tritiomethane (PubChem CID 159048632) has the molecular formula C107H127F10N5O15 and a molecular weight of 1915.20 g/mol. Its IUPAC name is tert-butyl 5-fluoro-4-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]pent-4-enoate;cyclohexylbenzene;4-[2-(fluoromethylidene)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid;methane;2,2,2-trifluoro-N-[3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;tritiomethane.

Molecular Properties

Compound Nametert-butyl 5-fluoro-4-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]pent-4-enoate;cyclohexylbenzene;4-[2-(fluoromethylidene)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid;methane;2,2,2-trifluoro-N-[3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;tritiomethane
PubChem CID159048632
Molecular FormulaC107H127F10N5O15
Molecular Weight1915.20 g/mol
Exact Mass1913.93
IUPAC Nametert-butyl 5-fluoro-4-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]pent-4-enoate;cyclohexylbenzene;4-[2-(fluoromethylidene)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid;methane;2,2,2-trifluoro-N-[3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;tritiomethane
SMILESC.CC(C)(C)OC(=O)CCC(=CF)COc1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1.CC(C)(C)OC(=O)CCC(=CF)COc1ccc(C(=O)O)cc1.O=C(c1ccc(OC/C(=C\F)CNC(=O)C(F)(F)F)cc1)N1CCC(c2ccccc2)CC1.O=C(c1ccc(OCC(=CF)CNC(=O)C(F)(F)F)cc1)N1CCC(c2ccccc2)CC1.[3H]C.c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C28H34FNO4.2C24H24F4N2O3.C17H21FO5.C12H16.2CH4/c1-28(2,3)34-26(31)14-9-21(19-29)20-33-25-12-10-24(11-13-25)27(32)30-17-15-23(16-18-30)22-7-5-4-6-8-22;2*25-14-17(15-29-23(32)24(26,27)28)16-33-21-8-6-20(7-9-21)22(31)30-12-10-19(11-13-30)18-4-2-1-3-5-18;1-17(2,3)23-15(19)9-4-12(10-18)11-22-14-7-5-13(6-8-14)16(20)21;1-3-7-11(8-4-1)12-9-5-2-6-10-12;;/h4-8,10-13,19,23H,9,14-18,20H2,1-3H3;2*1-9,14,19H,10-13,15-16H2,(H,29,32);5-8,10H,4,9,11H2,1-3H3,(H,20,21);1,3-4,7-8,12H,2,5-6,9-10H2;2*1H4/b;17-14-;;;;;/i;;;;;1T;
InChIKeyUBMPFFQGTVAKQQ-RABGKNRBSA-N
XLogP24.04
TPSA245.95 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001915.20
LogP ≤ 524.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 5-fluoro-4-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]pent-4-enoate;cyclohexylbenzene;4-[2-(fluoromethylidene)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid;methane;2,2,2-trifluoro-N-[3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;tritiomethane with MolForge

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Related Compounds

N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenylpropan-2-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;2,2,2-trifluoroacetic acid
CID 44528812
4-[4-[2-[[4-(2,6-Difluorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
CID 122188937
4-[4-[2-[[4-[2-(Trifluoromethyl)phenyl]benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
CID 122188932
4-methoxy-3-(3-methoxyphenyl)-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide
CID 118705877
4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-N,N-dimethylbenzamide
CID 44271454
4-[4-[3-[(4-Phenylbenzoyl)amino]propylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
CID 122188930
4-[3-[4-[Hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzamide;2,2,2-trifluoroacetic acid
CID 46926619
4-[[4-(7-Phenylheptylcarbamoyl)-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]methyl]benzoic acid
CID 9896747
(+/-)-3-({4-[2-Cyclohexyl-1-(4'-trifluoromethyl-biphenyl-4-yl)-ethoxy]-benzoyl}-methyl-amino)-propionic acid
CID 11512346
3-[[4-[bis[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzoyl]amino]propanoic Acid
CID 11585551
3-{4-[2-Cyclohexyl-1-(4'-trifluoromethyl-biphenyl-4-yl)-ethoxy]-benzoylamino}-propionic acid
CID 11613554
2-[4-[6-[(4-Phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2-(trifluoromethyl)-6-[3-[3-(trifluoromethyl)phenyl]phenyl]phenoxy]acetic acid
CID 18425942

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-4-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]pent-4-enoate;cyclohexylbenzene;4-[2-(fluoromethylidene)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid;methane;2,2,2-trifluoro-N-[3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;tritiomethane?
The IUPAC name of tert-butyl 5-fluoro-4-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]pent-4-enoate;cyclohexylbenzene;4-[2-(fluoromethylidene)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid;methane;2,2,2-trifluoro-N-[3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;tritiomethane (CID 159048632) is tert-butyl 5-fluoro-4-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]pent-4-enoate;cyclohexylbenzene;4-[2-(fluoromethylidene)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid;methane;2,2,2-trifluoro-N-[3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;tritiomethane.
What is the SMILES notation for tert-butyl 5-fluoro-4-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]pent-4-enoate;cyclohexylbenzene;4-[2-(fluoromethylidene)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid;methane;2,2,2-trifluoro-N-[3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;tritiomethane?
The canonical SMILES for tert-butyl 5-fluoro-4-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]pent-4-enoate;cyclohexylbenzene;4-[2-(fluoromethylidene)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid;methane;2,2,2-trifluoro-N-[3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;tritiomethane is C.CC(C)(C)OC(=O)CCC(=CF)COc1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1.CC(C)(C)OC(=O)CCC(=CF)COc1ccc(C(=O)O)cc1.O=C(c1ccc(OC/C(=C\F)CNC(=O)C(F)(F)F)cc1)N1CCC(c2ccccc2)CC1.O=C(c1ccc(OCC(=CF)CNC(=O)C(F)(F)F)cc1)N1CCC(c2ccccc2)CC1.[3H]C.c1ccc(C2CCCCC2)cc1.
What is the InChIKey of tert-butyl 5-fluoro-4-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]pent-4-enoate;cyclohexylbenzene;4-[2-(fluoromethylidene)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid;methane;2,2,2-trifluoro-N-[3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;tritiomethane?
The InChIKey is UBMPFFQGTVAKQQ-RABGKNRBSA-N. The full InChI is InChI=1S/C28H34FNO4.2C24H24F4N2O3.C17H21FO5.C12H16.2CH4/c1-28(2,3)34-26(31)14-9-21(19-29)20-33-25-12-10-24(11-13-25)27(32)30-17-15-23(16-18-30)22-7-5-4-6-8-22;2*25-14-17(15-29-23(32)24(26,27)28)16-33-21-8-6-20(7-9-21)22(31)30-12-10-19(11-13-30)18-4-2-1-3-5-18;1-17(2,3)23-15(19)9-4-12(10-18)11-22-14-7-5-13(6-8-14)16(20)21;1-3-7-11(8-4-1)12-9-5-2-6-10-12;;/h4-8,10-13,19,23H,9,14-18,20H2,1-3H3;2*1-9,14,19H,10-13,15-16H2,(H,29,32);5-8,10H,4,9,11H2,1-3H3,(H,20,21);1,3-4,7-8,12H,2,5-6,9-10H2;2*1H4/b;17-14-;;;;;/i;;;;;1T;.
What are the key properties of tert-butyl 5-fluoro-4-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]pent-4-enoate;cyclohexylbenzene;4-[2-(fluoromethylidene)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid;methane;2,2,2-trifluoro-N-[3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;tritiomethane?
tert-butyl 5-fluoro-4-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]pent-4-enoate;cyclohexylbenzene;4-[2-(fluoromethylidene)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid;methane;2,2,2-trifluoro-N-[3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;tritiomethane has a molecular weight of 1915.20 g/mol, XLogP of 24.04, 30 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-4-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]pent-4-enoate;cyclohexylbenzene;4-[2-(fluoromethylidene)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid;methane;2,2,2-trifluoro-N-[3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[[4-(4-phenylpiperidine-1-carbonyl)phenoxy]methyl]prop-2-enyl]acetamide;tritiomethane is sourced from PubChem (CID 159048632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).