benzyl 2-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]-2-methylpropanoate

C34H35F7N2O3 — CID 87763254

IUPACbenzyl 2-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]-2-methylpropanoate
SMILESCc1cc(F)ccc1[C@@H]1CN(C(C)(C)C(=O)OCc2ccccc2)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H35F7N2O3/c1-21-14-26(35)10-11-27(21)29-19-43(32(2,3)31(45)46-20-22-8-6-5-7-9-22)13-12-28(29)30(44)42(4)18-23-15-24(33(36,37)38)17-25(16-23)34(39,40)41/h5-11,14-17,28-29H,12-13,18-20H2,1-4H3/t28-,29+/m1/s1
InChIKeySTXNYOIUOYNGNP-WDYNHAJCSA-N
MW652.65 g/mol
LogP7.76
Rot. Bonds8

About benzyl 2-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]-2-methylpropanoate

benzyl 2-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]-2-methylpropanoate (PubChem CID 87763254) has the molecular formula C34H35F7N2O3 and a molecular weight of 652.65 g/mol. Its IUPAC name is benzyl 2-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]-2-methylpropanoate
PubChem CID87763254
Molecular FormulaC34H35F7N2O3
Molecular Weight652.65 g/mol
Exact Mass652.25
IUPAC Namebenzyl 2-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]-2-methylpropanoate
SMILESCc1cc(F)ccc1[C@@H]1CN(C(C)(C)C(=O)OCc2ccccc2)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H35F7N2O3/c1-21-14-26(35)10-11-27(21)29-19-43(32(2,3)31(45)46-20-22-8-6-5-7-9-22)13-12-28(29)30(44)42(4)18-23-15-24(33(36,37)38)17-25(16-23)34(39,40)41/h5-11,14-17,28-29H,12-13,18-20H2,1-4H3/t28-,29+/m1/s1
InChIKeySTXNYOIUOYNGNP-WDYNHAJCSA-N
XLogP7.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.65
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-methylsulfonylpiperidine-4-carboxamide
CID 16757505
1-(3-amino-3-oxopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 87763610
2,2,2-trichloroethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 87763582
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxypropyl)-N-methylpiperidine-4-carboxamide
CID 86624553
1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 73032350
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxypropyl)-N-methylpiperidine-4-carboxamide;hydrochloride
CID 87762793
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylsulfonylacetyl)piperidine-4-carboxamide
CID 87762581
(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 87762691
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylpropylsulfonyl)piperidine-4-carboxamide
CID 87763291
[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]cyclohexyl]carbamic acid
CID 87620705
(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide;hydrochloride
CID 87762690
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(1-oxamoylpiperidine-3-carbonyl)piperidine-4-carboxamide
CID 87762773

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]-2-methylpropanoate?
The IUPAC name of benzyl 2-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]-2-methylpropanoate (CID 87763254) is benzyl 2-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]-2-methylpropanoate.
What is the SMILES notation for benzyl 2-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]-2-methylpropanoate?
The canonical SMILES for benzyl 2-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]-2-methylpropanoate is Cc1cc(F)ccc1[C@@H]1CN(C(C)(C)C(=O)OCc2ccccc2)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of benzyl 2-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]-2-methylpropanoate?
The InChIKey is STXNYOIUOYNGNP-WDYNHAJCSA-N. The full InChI is InChI=1S/C34H35F7N2O3/c1-21-14-26(35)10-11-27(21)29-19-43(32(2,3)31(45)46-20-22-8-6-5-7-9-22)13-12-28(29)30(44)42(4)18-23-15-24(33(36,37)38)17-25(16-23)34(39,40)41/h5-11,14-17,28-29H,12-13,18-20H2,1-4H3/t28-,29+/m1/s1.
What are the key properties of benzyl 2-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]-2-methylpropanoate?
benzyl 2-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]-2-methylpropanoate has a molecular weight of 652.65 g/mol, XLogP of 7.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]-2-methylpropanoate is sourced from PubChem (CID 87763254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).