N-[1-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)cyclohexyl]amino]propanoyl]piperidin-4-yl]-N-cyclohexyl-3,4-difluorobenzamide

C35H47ClF2N4O2 — CID 69449627

IUPACN-[1-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)cyclohexyl]amino]propanoyl]piperidin-4-yl]-N-cyclohexyl-3,4-difluorobenzamide
SMILESCN(C)C1CCC(N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(N(C(=O)c3ccc(F)c(F)c3)C3CCCCC3)CC2)CC1
InChIInChI=1S/C35H47ClF2N4O2/c1-40(2)28-15-13-27(14-16-28)39-33(22-24-8-11-26(36)12-9-24)35(44)41-20-18-30(19-21-41)42(29-6-4-3-5-7-29)34(43)25-10-17-31(37)32(38)23-25/h8-12,17,23,27-30,33,39H,3-7,13-16,18-22H2,1-2H3/t27?,28?,33-/m1/s1
InChIKeyODAHQUMDDGTGPU-YXOJATPKSA-N
MW629.24 g/mol
LogP6.46
Rot. Bonds9

About N-[1-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)cyclohexyl]amino]propanoyl]piperidin-4-yl]-N-cyclohexyl-3,4-difluorobenzamide

N-[1-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)cyclohexyl]amino]propanoyl]piperidin-4-yl]-N-cyclohexyl-3,4-difluorobenzamide (PubChem CID 69449627) has the molecular formula C35H47ClF2N4O2 and a molecular weight of 629.24 g/mol. Its IUPAC name is N-[1-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)cyclohexyl]amino]propanoyl]piperidin-4-yl]-N-cyclohexyl-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[1-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)cyclohexyl]amino]propanoyl]piperidin-4-yl]-N-cyclohexyl-3,4-difluorobenzamide
PubChem CID69449627
Molecular FormulaC35H47ClF2N4O2
Molecular Weight629.24 g/mol
Exact Mass628.34
IUPAC NameN-[1-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)cyclohexyl]amino]propanoyl]piperidin-4-yl]-N-cyclohexyl-3,4-difluorobenzamide
SMILESCN(C)C1CCC(N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(N(C(=O)c3ccc(F)c(F)c3)C3CCCCC3)CC2)CC1
InChIInChI=1S/C35H47ClF2N4O2/c1-40(2)28-15-13-27(14-16-28)39-33(22-24-8-11-26(36)12-9-24)35(44)41-20-18-30(19-21-41)42(29-6-4-3-5-7-29)34(43)25-10-17-31(37)32(38)23-25/h8-12,17,23,27-30,33,39H,3-7,13-16,18-22H2,1-2H3/t27?,28?,33-/m1/s1
InChIKeyODAHQUMDDGTGPU-YXOJATPKSA-N
XLogP6.46
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.24
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)cyclohexyl]amino]propanoyl]piperidin-4-yl]-N-cyclohexyl-3,4-difluorobenzamide with MolForge

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Related Compounds

1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclohexyl-3-(dimethylamino)urea;hydrochloride
CID 69445642
1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-methoxycyclohexyl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 69452190
1-[1-[(2S)-3-(4-chlorophenyl)-2-[[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 91265774
1-[1-[(2R)-3-(4-chlorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 69447947
1-[1-[(2R)-3-(4-chlorophenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 69447199
(2R)-2-[(1-acetylpiperidin-4-yl)amino]-3-(4-chlorophenyl)-1-piperidin-1-ylpropan-1-one
CID 141138264
(2R)-3-(4-chlorophenyl)-1-[4-[cyclohexyl-[2-[methoxy(methyl)amino]ethyl]amino]piperidin-1-yl]-2-(piperidin-4-ylamino)propan-1-one
CID 86614288
1-[1-[(2S)-3-(4-chlorophenyl)-2-[[4-[(dimethylamino)methyl]-4-phenylcyclohexyl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 91425015
1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 69447153
1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-diethylurea
CID 69446694
1-[1-[(2S)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclobutyl-3,3-diethylurea
CID 90833422
tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]azetidine-1-carboxylate
CID 142684831

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)cyclohexyl]amino]propanoyl]piperidin-4-yl]-N-cyclohexyl-3,4-difluorobenzamide?
The IUPAC name of N-[1-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)cyclohexyl]amino]propanoyl]piperidin-4-yl]-N-cyclohexyl-3,4-difluorobenzamide (CID 69449627) is N-[1-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)cyclohexyl]amino]propanoyl]piperidin-4-yl]-N-cyclohexyl-3,4-difluorobenzamide.
What is the SMILES notation for N-[1-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)cyclohexyl]amino]propanoyl]piperidin-4-yl]-N-cyclohexyl-3,4-difluorobenzamide?
The canonical SMILES for N-[1-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)cyclohexyl]amino]propanoyl]piperidin-4-yl]-N-cyclohexyl-3,4-difluorobenzamide is CN(C)C1CCC(N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(N(C(=O)c3ccc(F)c(F)c3)C3CCCCC3)CC2)CC1.
What is the InChIKey of N-[1-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)cyclohexyl]amino]propanoyl]piperidin-4-yl]-N-cyclohexyl-3,4-difluorobenzamide?
The InChIKey is ODAHQUMDDGTGPU-YXOJATPKSA-N. The full InChI is InChI=1S/C35H47ClF2N4O2/c1-40(2)28-15-13-27(14-16-28)39-33(22-24-8-11-26(36)12-9-24)35(44)41-20-18-30(19-21-41)42(29-6-4-3-5-7-29)34(43)25-10-17-31(37)32(38)23-25/h8-12,17,23,27-30,33,39H,3-7,13-16,18-22H2,1-2H3/t27?,28?,33-/m1/s1.
What are the key properties of N-[1-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)cyclohexyl]amino]propanoyl]piperidin-4-yl]-N-cyclohexyl-3,4-difluorobenzamide?
N-[1-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)cyclohexyl]amino]propanoyl]piperidin-4-yl]-N-cyclohexyl-3,4-difluorobenzamide has a molecular weight of 629.24 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)cyclohexyl]amino]propanoyl]piperidin-4-yl]-N-cyclohexyl-3,4-difluorobenzamide is sourced from PubChem (CID 69449627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).