N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide

C34H35F7N2O2 — CID 22293490

IUPACN-[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide
SMILESO=C(NC(CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(c2ccccc2)CCC(N2CCC(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C34H35F7N2O2/c35-28-8-6-22(7-9-28)23-12-16-43(17-13-23)29-10-14-32(15-11-29,25-4-2-1-3-5-25)31(45)42-30(21-44)24-18-26(33(36,37)38)20-27(19-24)34(39,40)41/h1-9,18-20,23,29-30,44H,10-17,21H2,(H,42,45)
InChIKeyNIBRNFOXTAXDJA-UHFFFAOYSA-N
MW636.65 g/mol
LogP7.77
Rot. Bonds7

About N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide

N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide (PubChem CID 22293490) has the molecular formula C34H35F7N2O2 and a molecular weight of 636.65 g/mol. Its IUPAC name is N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide
PubChem CID22293490
Molecular FormulaC34H35F7N2O2
Molecular Weight636.65 g/mol
Exact Mass636.26
IUPAC NameN-[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide
SMILESO=C(NC(CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(c2ccccc2)CCC(N2CCC(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C34H35F7N2O2/c35-28-8-6-22(7-9-28)23-12-16-43(17-13-23)29-10-14-32(15-11-29,25-4-2-1-3-5-25)31(45)42-30(21-44)24-18-26(33(36,37)38)20-27(19-24)34(39,40)41/h1-9,18-20,23,29-30,44H,10-17,21H2,(H,42,45)
InChIKeyNIBRNFOXTAXDJA-UHFFFAOYSA-N
XLogP7.77
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.65
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[(1s,2r)-2-[(2r,4s)-4-Benzylpiperidin-2-Yl]-1-(3,5-Difluorobenzyl)-2-Hydroxyethyl]-5-Methyl-N,N-Dipropylbenzene-1,3-Dicarboxamide
CID 24808496
2-(3,5-Bis-trifluoromethyl-phenyl)-N-{4-[4-(4-fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cyclohexyl}-3-hydroxy-propionamide
CID 21955285
N-[4-(4-Benzyl-4-hydroxy-piperidin-1-yl)-1-phenyl-cyclohexyl]-2-(3,5-bis-trifluoromethyl-phenyl)-propionamide
CID 21955317
4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cyclohexanecarboxylic acid [1-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-amide
CID 22293475
4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cyclohexanecarboxylic acid 3,5-bis-trifluoromethyl-benzylamide
CID 10483816
N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide
CID 44294291
1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-(2-phenylethyl)piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 44455334
trans-(1S,2S)-5,5-difluoro-N-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-phenylcyclohexane-1-carboxamide
CID 145982955
1-N-[(1R,2S)-1-[(2R,4S)-4-cyclohexylpiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 44455335
1-N-[(1S,2S)-1-[(2R,4S)-4-benzylpiperidin-1-ium-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 44629680
(1R,3S)-N-((2S,3S)-3-hydroxy-4-(3-isopropylbenzylamino)-1-phenylbutan-2-yl)-3-(2-(2-oxopiperidin-1-yl)propan-2-yl)cyclohexanecarboxamide
CID 46844428
N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,2-diphenylacetamide
CID 164614126

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide?
The IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide (CID 22293490) is N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide?
The canonical SMILES for N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide is O=C(NC(CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(c2ccccc2)CCC(N2CCC(c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide?
The InChIKey is NIBRNFOXTAXDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F7N2O2/c35-28-8-6-22(7-9-28)23-12-16-43(17-13-23)29-10-14-32(15-11-29,25-4-2-1-3-5-25)31(45)42-30(21-44)24-18-26(33(36,37)38)20-27(19-24)34(39,40)41/h1-9,18-20,23,29-30,44H,10-17,21H2,(H,42,45).
What are the key properties of N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide?
N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide has a molecular weight of 636.65 g/mol, XLogP of 7.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide is sourced from PubChem (CID 22293490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).