N-[4-[[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]amino]cyclohexyl]-N-methylbenzamide

C37H51ClN6O — CID 68531674

IUPACN-[4-[[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]amino]cyclohexyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccccc1)C1CCC(N[C@H](Cc2ccc(Cl)cc2)CN2CCC(Cn3cncn3)(C3CCCCC3)CC2)CC1
InChIInChI=1S/C37H51ClN6O/c1-42(36(45)30-8-4-2-5-9-30)35-18-16-33(17-19-35)41-34(24-29-12-14-32(38)15-13-29)25-43-22-20-37(21-23-43,26-44-28-39-27-40-44)31-10-6-3-7-11-31/h2,4-5,8-9,12-15,27-28,31,33-35,41H,3,6-7,10-11,16-26H2,1H3/t33?,34-,35?/m1/s1
InChIKeySYVGOZHTJSQZED-WLSBVVGSSA-N
MW631.31 g/mol
LogP6.88
Rot. Bonds11

About N-[4-[[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]amino]cyclohexyl]-N-methylbenzamide

N-[4-[[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]amino]cyclohexyl]-N-methylbenzamide (PubChem CID 68531674) has the molecular formula C37H51ClN6O and a molecular weight of 631.31 g/mol. Its IUPAC name is N-[4-[[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]amino]cyclohexyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]amino]cyclohexyl]-N-methylbenzamide
PubChem CID68531674
Molecular FormulaC37H51ClN6O
Molecular Weight631.31 g/mol
Exact Mass630.38
IUPAC NameN-[4-[[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]amino]cyclohexyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccccc1)C1CCC(N[C@H](Cc2ccc(Cl)cc2)CN2CCC(Cn3cncn3)(C3CCCCC3)CC2)CC1
InChIInChI=1S/C37H51ClN6O/c1-42(36(45)30-8-4-2-5-9-30)35-18-16-33(17-19-35)41-34(24-29-12-14-32(38)15-13-29)25-43-22-20-37(21-23-43,26-44-28-39-27-40-44)31-10-6-3-7-11-31/h2,4-5,8-9,12-15,27-28,31,33-35,41H,3,6-7,10-11,16-26H2,1H3/t33?,34-,35?/m1/s1
InChIKeySYVGOZHTJSQZED-WLSBVVGSSA-N
XLogP6.88
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.31
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]amino]cyclohexyl]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]amino]cyclohexyl]-N-methylbenzamide?
The IUPAC name of N-[4-[[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]amino]cyclohexyl]-N-methylbenzamide (CID 68531674) is N-[4-[[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]amino]cyclohexyl]-N-methylbenzamide.
What is the SMILES notation for N-[4-[[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]amino]cyclohexyl]-N-methylbenzamide?
The canonical SMILES for N-[4-[[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]amino]cyclohexyl]-N-methylbenzamide is CN(C(=O)c1ccccc1)C1CCC(N[C@H](Cc2ccc(Cl)cc2)CN2CCC(Cn3cncn3)(C3CCCCC3)CC2)CC1.
What is the InChIKey of N-[4-[[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]amino]cyclohexyl]-N-methylbenzamide?
The InChIKey is SYVGOZHTJSQZED-WLSBVVGSSA-N. The full InChI is InChI=1S/C37H51ClN6O/c1-42(36(45)30-8-4-2-5-9-30)35-18-16-33(17-19-35)41-34(24-29-12-14-32(38)15-13-29)25-43-22-20-37(21-23-43,26-44-28-39-27-40-44)31-10-6-3-7-11-31/h2,4-5,8-9,12-15,27-28,31,33-35,41H,3,6-7,10-11,16-26H2,1H3/t33?,34-,35?/m1/s1.
What are the key properties of N-[4-[[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]amino]cyclohexyl]-N-methylbenzamide?
N-[4-[[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]amino]cyclohexyl]-N-methylbenzamide has a molecular weight of 631.31 g/mol, XLogP of 6.88, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]amino]cyclohexyl]-N-methylbenzamide is sourced from PubChem (CID 68531674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).