N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(dimethylamino)propanoylamino]propanamide

C31H46ClN7O3 — CID 10232394

IUPACN-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(dimethylamino)propanoylamino]propanamide
SMILESCN(C)CCC(=O)NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIInChI=1S/C31H46ClN7O3/c1-37(2)17-13-28(40)34-16-12-29(41)36-27(20-24-8-10-26(32)11-9-24)30(42)38-18-14-31(15-19-38,21-39-23-33-22-35-39)25-6-4-3-5-7-25/h8-11,22-23,25,27H,3-7,12-21H2,1-2H3,(H,34,40)(H,36,41)/t27-/m1/s1
InChIKeyRQMFORFDNYSMEN-HHHXNRCGSA-N
MW600.21 g/mol
LogP3.31
Rot. Bonds13

About N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(dimethylamino)propanoylamino]propanamide

N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(dimethylamino)propanoylamino]propanamide (PubChem CID 10232394) has the molecular formula C31H46ClN7O3 and a molecular weight of 600.21 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(dimethylamino)propanoylamino]propanamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(dimethylamino)propanoylamino]propanamide
PubChem CID10232394
Molecular FormulaC31H46ClN7O3
Molecular Weight600.21 g/mol
Exact Mass599.34
IUPAC NameN-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(dimethylamino)propanoylamino]propanamide
SMILESCN(C)CCC(=O)NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIInChI=1S/C31H46ClN7O3/c1-37(2)17-13-28(40)34-16-12-29(41)36-27(20-24-8-10-26(32)11-9-24)30(42)38-18-14-31(15-19-38,21-39-23-33-22-35-39)25-6-4-3-5-7-25/h8-11,22-23,25,27H,3-7,12-21H2,1-2H3,(H,34,40)(H,36,41)/t27-/m1/s1
InChIKeyRQMFORFDNYSMEN-HHHXNRCGSA-N
XLogP3.31
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.21
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(dimethylamino)propanoylamino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(dimethylamino)propanoylamino]propanamide?
The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(dimethylamino)propanoylamino]propanamide (CID 10232394) is N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(dimethylamino)propanoylamino]propanamide.
What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(dimethylamino)propanoylamino]propanamide?
The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(dimethylamino)propanoylamino]propanamide is CN(C)CCC(=O)NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1.
What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(dimethylamino)propanoylamino]propanamide?
The InChIKey is RQMFORFDNYSMEN-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H46ClN7O3/c1-37(2)17-13-28(40)34-16-12-29(41)36-27(20-24-8-10-26(32)11-9-24)30(42)38-18-14-31(15-19-38,21-39-23-33-22-35-39)25-6-4-3-5-7-25/h8-11,22-23,25,27H,3-7,12-21H2,1-2H3,(H,34,40)(H,36,41)/t27-/m1/s1.
What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(dimethylamino)propanoylamino]propanamide?
N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(dimethylamino)propanoylamino]propanamide has a molecular weight of 600.21 g/mol, XLogP of 3.31, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(dimethylamino)propanoylamino]propanamide is sourced from PubChem (CID 10232394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).