(2S)-N-[1-[4-(4-benzylpiperazin-1-yl)phenyl]cyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide

C34H37F6N3O — CID 87939967

IUPAC(2S)-N-[1-[4-(4-benzylpiperazin-1-yl)phenyl]cyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide
SMILESC[C@H](C(=O)NC1(c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)CCCCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H37F6N3O/c1-24(26-20-28(33(35,36)37)22-29(21-26)34(38,39)40)31(44)41-32(14-6-3-7-15-32)27-10-12-30(13-11-27)43-18-16-42(17-19-43)23-25-8-4-2-5-9-25/h2,4-5,8-13,20-22,24H,3,6-7,14-19,23H2,1H3,(H,41,44)/t24-/m0/s1
InChIKeyFIGWXCLDBQJGRK-DEOSSOPVSA-N
MW617.68 g/mol
LogP8.13
Rot. Bonds7

About (2S)-N-[1-[4-(4-benzylpiperazin-1-yl)phenyl]cyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide

(2S)-N-[1-[4-(4-benzylpiperazin-1-yl)phenyl]cyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide (PubChem CID 87939967) has the molecular formula C34H37F6N3O and a molecular weight of 617.68 g/mol. Its IUPAC name is (2S)-N-[1-[4-(4-benzylpiperazin-1-yl)phenyl]cyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[1-[4-(4-benzylpiperazin-1-yl)phenyl]cyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide
PubChem CID87939967
Molecular FormulaC34H37F6N3O
Molecular Weight617.68 g/mol
Exact Mass617.28
IUPAC Name(2S)-N-[1-[4-(4-benzylpiperazin-1-yl)phenyl]cyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide
SMILESC[C@H](C(=O)NC1(c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)CCCCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H37F6N3O/c1-24(26-20-28(33(35,36)37)22-29(21-26)34(38,39)40)31(44)41-32(14-6-3-7-15-32)27-10-12-30(13-11-27)43-18-16-42(17-19-43)23-25-8-4-2-5-9-25/h2,4-5,8-13,20-22,24H,3,6-7,14-19,23H2,1H3,(H,41,44)/t24-/m0/s1
InChIKeyFIGWXCLDBQJGRK-DEOSSOPVSA-N
XLogP8.13
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.68
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[1-[4-(4-benzylpiperazin-1-yl)phenyl]cyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide with MolForge

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Related Compounds

(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(hydroxymethyl)-1-phenylcyclohexyl]propanamide
CID 87889310
(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(4-oxopiperidin-1-yl)methyl]-1-phenylcyclohexyl]propanamide
CID 87889350
(2S)-N-[4-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-1-phenylcyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide
CID 87889011
(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(dimethylamino)methyl]-1-phenylcyclohexyl]propanamide
CID 87889049
N-(4-azido-1-phenylcyclohexyl)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide
CID 91405620
1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 2809988
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(3-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-1-phenylcyclohexyl]propanamide
CID 73014059
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1,3-dioxa-9-azaspiro[5.5]undecan-9-yl)-1-phenylcyclohexyl]propanamide
CID 10145348
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]aniline
CID 142814908
methyl 2-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methylpropanoate
CID 69085600
2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 16608496
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-phenyl-5-(trifluoromethyl)benzamide
CID 160823841

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[4-(4-benzylpiperazin-1-yl)phenyl]cyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-N-[1-[4-(4-benzylpiperazin-1-yl)phenyl]cyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide (CID 87939967) is (2S)-N-[1-[4-(4-benzylpiperazin-1-yl)phenyl]cyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-N-[1-[4-(4-benzylpiperazin-1-yl)phenyl]cyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-N-[1-[4-(4-benzylpiperazin-1-yl)phenyl]cyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide is C[C@H](C(=O)NC1(c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)CCCCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-[1-[4-(4-benzylpiperazin-1-yl)phenyl]cyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide?
The InChIKey is FIGWXCLDBQJGRK-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H37F6N3O/c1-24(26-20-28(33(35,36)37)22-29(21-26)34(38,39)40)31(44)41-32(14-6-3-7-15-32)27-10-12-30(13-11-27)43-18-16-42(17-19-43)23-25-8-4-2-5-9-25/h2,4-5,8-13,20-22,24H,3,6-7,14-19,23H2,1H3,(H,41,44)/t24-/m0/s1.
What are the key properties of (2S)-N-[1-[4-(4-benzylpiperazin-1-yl)phenyl]cyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide?
(2S)-N-[1-[4-(4-benzylpiperazin-1-yl)phenyl]cyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide has a molecular weight of 617.68 g/mol, XLogP of 8.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[4-(4-benzylpiperazin-1-yl)phenyl]cyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 87939967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).