N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide

C31H30F3N5O — CID 10289625

IUPACN-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
SMILESN#Cc1cccc(CN2CCN(c3ccc(NC(=O)C4=C(c5ccc(C(F)(F)F)cc5)CCCC4)cn3)CC2)c1
InChIInChI=1S/C31H30F3N5O/c32-31(33,34)25-10-8-24(9-11-25)27-6-1-2-7-28(27)30(40)37-26-12-13-29(36-20-26)39-16-14-38(15-17-39)21-23-5-3-4-22(18-23)19-35/h3-5,8-13,18,20H,1-2,6-7,14-17,21H2,(H,37,40)
InChIKeyASDLLMJHJYYVMN-UHFFFAOYSA-N
MW545.61 g/mol
LogP6.26
Rot. Bonds6

About N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide

N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide (PubChem CID 10289625) has the molecular formula C31H30F3N5O and a molecular weight of 545.61 g/mol. Its IUPAC name is N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
PubChem CID10289625
Molecular FormulaC31H30F3N5O
Molecular Weight545.61 g/mol
Exact Mass545.24
IUPAC NameN-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
SMILESN#Cc1cccc(CN2CCN(c3ccc(NC(=O)C4=C(c5ccc(C(F)(F)F)cc5)CCCC4)cn3)CC2)c1
InChIInChI=1S/C31H30F3N5O/c32-31(33,34)25-10-8-24(9-11-25)27-6-1-2-7-28(27)30(40)37-26-12-13-29(36-20-26)39-16-14-38(15-17-39)21-23-5-3-4-22(18-23)19-35/h3-5,8-13,18,20H,1-2,6-7,14-17,21H2,(H,37,40)
InChIKeyASDLLMJHJYYVMN-UHFFFAOYSA-N
XLogP6.26
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide with MolForge

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Related Compounds

N-[2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 10187243
3-(4-cyanophenyl)-N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide
CID 24775002
N-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 42857326
N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 46053857
tert-butyl N-[6-[2-oxo-2-[4-[5-[[2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]-2-pyridinyl]carbamate
CID 91192579
2,4-difluoro-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 46053731
N-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530064
N-[6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
CID 42857478
N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 42857625
N-(4-tert-butylphenyl)-3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44529440
N-[6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42857590
1-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42850224

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide?
The IUPAC name of N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide (CID 10289625) is N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide.
What is the SMILES notation for N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide?
The canonical SMILES for N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide is N#Cc1cccc(CN2CCN(c3ccc(NC(=O)C4=C(c5ccc(C(F)(F)F)cc5)CCCC4)cn3)CC2)c1.
What is the InChIKey of N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide?
The InChIKey is ASDLLMJHJYYVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O/c32-31(33,34)25-10-8-24(9-11-25)27-6-1-2-7-28(27)30(40)37-26-12-13-29(36-20-26)39-16-14-38(15-17-39)21-23-5-3-4-22(18-23)19-35/h3-5,8-13,18,20H,1-2,6-7,14-17,21H2,(H,37,40).
What are the key properties of N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide?
N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide has a molecular weight of 545.61 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide is sourced from PubChem (CID 10289625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).