N-ethyl-4-(4-fluorophenyl)cyclohexan-1-amine;bis(N-ethyl-N-[4-(4-fluorophenyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(4-fluorophenyl)cyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid

C84H96F13N3O8 — CID 159944189

IUPACN-ethyl-4-(4-fluorophenyl)cyclohexan-1-amine;bis(N-ethyl-N-[4-(4-fluorophenyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(4-fluorophenyl)cyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid
SMILESCCN(C(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1)C1CCC(c2ccc(F)cc2)CC1.CCN(C(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1)C1CCC(c2ccc(F)cc2)CC1.CCNC1CCC(c2ccc(F)cc2)CC1.C[C@](O)(c1ccc(C(=O)O)cc1)C(F)(F)F.O=C1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/2C24H27F4NO2.C14H20FN.C12H13FO.C10H9F3O3/c2*1-3-29(21-14-8-17(9-15-21)16-6-12-20(25)13-7-16)22(30)18-4-10-19(11-5-18)23(2,31)24(26,27)28;1-2-16-14-9-5-12(6-10-14)11-3-7-13(15)8-4-11;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;1-9(16,10(11,12)13)7-4-2-6(3-5-7)8(14)15/h2*4-7,10-13,17,21,31H,3,8-9,14-15H2,1-2H3;3-4,7-8,12,14,16H,2,5-6,9-10H2,1H3;1-2,5-6,10H,3-4,7-8H2;2-5,16H,1H3,(H,14,15)/t2*17?,21?,23-;;;9-/m00..0/s1
InChIKeyOBGWHGMEZBYCDC-VIWXHCDLSA-N
MW1522.68 g/mol
LogP20.24
Rot. Bonds16

About N-ethyl-4-(4-fluorophenyl)cyclohexan-1-amine;bis(N-ethyl-N-[4-(4-fluorophenyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(4-fluorophenyl)cyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid

N-ethyl-4-(4-fluorophenyl)cyclohexan-1-amine;bis(N-ethyl-N-[4-(4-fluorophenyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(4-fluorophenyl)cyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid (PubChem CID 159944189) has the molecular formula C84H96F13N3O8 and a molecular weight of 1522.68 g/mol. Its IUPAC name is N-ethyl-4-(4-fluorophenyl)cyclohexan-1-amine;bis(N-ethyl-N-[4-(4-fluorophenyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(4-fluorophenyl)cyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid.

Molecular Properties

Compound NameN-ethyl-4-(4-fluorophenyl)cyclohexan-1-amine;bis(N-ethyl-N-[4-(4-fluorophenyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(4-fluorophenyl)cyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid
PubChem CID159944189
Molecular FormulaC84H96F13N3O8
Molecular Weight1522.68 g/mol
Exact Mass1521.70
IUPAC NameN-ethyl-4-(4-fluorophenyl)cyclohexan-1-amine;bis(N-ethyl-N-[4-(4-fluorophenyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(4-fluorophenyl)cyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid
SMILESCCN(C(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1)C1CCC(c2ccc(F)cc2)CC1.CCN(C(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1)C1CCC(c2ccc(F)cc2)CC1.CCNC1CCC(c2ccc(F)cc2)CC1.C[C@](O)(c1ccc(C(=O)O)cc1)C(F)(F)F.O=C1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/2C24H27F4NO2.C14H20FN.C12H13FO.C10H9F3O3/c2*1-3-29(21-14-8-17(9-15-21)16-6-12-20(25)13-7-16)22(30)18-4-10-19(11-5-18)23(2,31)24(26,27)28;1-2-16-14-9-5-12(6-10-14)11-3-7-13(15)8-4-11;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;1-9(16,10(11,12)13)7-4-2-6(3-5-7)8(14)15/h2*4-7,10-13,17,21,31H,3,8-9,14-15H2,1-2H3;3-4,7-8,12,14,16H,2,5-6,9-10H2,1H3;1-2,5-6,10H,3-4,7-8H2;2-5,16H,1H3,(H,14,15)/t2*17?,21?,23-;;;9-/m00..0/s1
InChIKeyOBGWHGMEZBYCDC-VIWXHCDLSA-N
XLogP20.24
TPSA167.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001522.68
LogP ≤ 520.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-ethyl-4-(4-fluorophenyl)cyclohexan-1-amine;bis(N-ethyl-N-[4-(4-fluorophenyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(4-fluorophenyl)cyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid with MolForge

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Related Compounds

N-[trans-4-(3-Amino-3-Oxopropyl)-4-Phenylcyclohexyl]-N-Cyclopropyl-4-[(1s)-2,2,2-Trifluoro-1-Hydroxy-1-Methylethyl]benzamide
CID 25019309
N-((4S)-4-(2-amino-2-oxoethyl)-4-phenylcyclohexyl)-N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
CID 25018029
N-((4S)-4-(3-amino-3-oxopropyl)-4-(4-fluorophenyl)cyclohexyl)-N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
CID 53319921
N-((4R)-4-(acetamidomethyl)-4-phenylcyclohexyl)-N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
CID 53321229
4-({2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-ylcarbamoyl}-methyl)-benzoic acid
CID 9985199
N-[4-(3-amino-3-oxopropyl)-4-(2-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
CID 53325170
US8609678, 4-(bis(2,4-difluorophenyl)(hydroxy)methyl)-N-(7-(hydroxyamino)-7-oxoheptyl)-N-methylbenzamide [131]
CID 58536995
US8609678, 4-(bis(3,5-difluorophenyl)(hydroxy)methyl)-N-(7-(hydroxyamino)-7-oxoheptyl)-N-methylbenzamide [135]
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US8609678, 4-(bis(3,5-difluorophenyl)(hydroxy)methyl)-N-(7-(hydroxyamino)-7-oxoheptyl)benzamide [134]
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US8609678, 4-(bis(4-fluoro-2-methylphenyl)(hydroxy)methyl)-N-(7-(hydroxyamino)-7-oxoheptyl)benzamide [138]
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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(4-fluorophenyl)cyclohexan-1-amine;bis(N-ethyl-N-[4-(4-fluorophenyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(4-fluorophenyl)cyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid?
The IUPAC name of N-ethyl-4-(4-fluorophenyl)cyclohexan-1-amine;bis(N-ethyl-N-[4-(4-fluorophenyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(4-fluorophenyl)cyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid (CID 159944189) is N-ethyl-4-(4-fluorophenyl)cyclohexan-1-amine;bis(N-ethyl-N-[4-(4-fluorophenyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(4-fluorophenyl)cyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid.
What is the SMILES notation for N-ethyl-4-(4-fluorophenyl)cyclohexan-1-amine;bis(N-ethyl-N-[4-(4-fluorophenyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(4-fluorophenyl)cyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid?
The canonical SMILES for N-ethyl-4-(4-fluorophenyl)cyclohexan-1-amine;bis(N-ethyl-N-[4-(4-fluorophenyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(4-fluorophenyl)cyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid is CCN(C(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1)C1CCC(c2ccc(F)cc2)CC1.CCN(C(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1)C1CCC(c2ccc(F)cc2)CC1.CCNC1CCC(c2ccc(F)cc2)CC1.C[C@](O)(c1ccc(C(=O)O)cc1)C(F)(F)F.O=C1CCC(c2ccc(F)cc2)CC1.
What is the InChIKey of N-ethyl-4-(4-fluorophenyl)cyclohexan-1-amine;bis(N-ethyl-N-[4-(4-fluorophenyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(4-fluorophenyl)cyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid?
The InChIKey is OBGWHGMEZBYCDC-VIWXHCDLSA-N. The full InChI is InChI=1S/2C24H27F4NO2.C14H20FN.C12H13FO.C10H9F3O3/c2*1-3-29(21-14-8-17(9-15-21)16-6-12-20(25)13-7-16)22(30)18-4-10-19(11-5-18)23(2,31)24(26,27)28;1-2-16-14-9-5-12(6-10-14)11-3-7-13(15)8-4-11;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;1-9(16,10(11,12)13)7-4-2-6(3-5-7)8(14)15/h2*4-7,10-13,17,21,31H,3,8-9,14-15H2,1-2H3;3-4,7-8,12,14,16H,2,5-6,9-10H2,1H3;1-2,5-6,10H,3-4,7-8H2;2-5,16H,1H3,(H,14,15)/t2*17?,21?,23-;;;9-/m00..0/s1.
What are the key properties of N-ethyl-4-(4-fluorophenyl)cyclohexan-1-amine;bis(N-ethyl-N-[4-(4-fluorophenyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(4-fluorophenyl)cyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid?
N-ethyl-4-(4-fluorophenyl)cyclohexan-1-amine;bis(N-ethyl-N-[4-(4-fluorophenyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(4-fluorophenyl)cyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid has a molecular weight of 1522.68 g/mol, XLogP of 20.24, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-fluorophenyl)cyclohexan-1-amine;bis(N-ethyl-N-[4-(4-fluorophenyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(4-fluorophenyl)cyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid is sourced from PubChem (CID 159944189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).