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

C58H84Cl2N10O4 — CID 87840468

IUPAC(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]propan-1-one
SMILESO=C([C@@H](Cc1ccc(Cl)cc1)NC1CCC(O)CC1)N1CCC(Cn2cncn2)(C2CCCCC2)CC1.O=C([C@@H](Cc1ccc(Cl)cc1)NC1CCC(O)CC1)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIInChI=1S/2C29H42ClN5O2/c2*30-24-8-6-22(7-9-24)18-27(33-25-10-12-26(36)13-11-25)28(37)34-16-14-29(15-17-34,19-35-21-31-20-32-35)23-4-2-1-3-5-23/h2*6-9,20-21,23,25-27,33,36H,1-5,10-19H2/t2*25?,26?,27-/m11/s1
InChIKeyREOKVURIBNZUSU-VIYVHOAGSA-N
MW1056.28 g/mol
LogP9.25
Rot. Bonds16

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

(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]propan-1-one (PubChem CID 87840468) has the molecular formula C58H84Cl2N10O4 and a molecular weight of 1056.28 g/mol. Its IUPAC name is (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]propan-1-one.

Molecular Properties

Compound Name(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]propan-1-one
PubChem CID87840468
Molecular FormulaC58H84Cl2N10O4
Molecular Weight1056.28 g/mol
Exact Mass1054.61
IUPAC Name(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]propan-1-one
SMILESO=C([C@@H](Cc1ccc(Cl)cc1)NC1CCC(O)CC1)N1CCC(Cn2cncn2)(C2CCCCC2)CC1.O=C([C@@H](Cc1ccc(Cl)cc1)NC1CCC(O)CC1)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIInChI=1S/2C29H42ClN5O2/c2*30-24-8-6-22(7-9-24)18-27(33-25-10-12-26(36)13-11-25)28(37)34-16-14-29(15-17-34,19-35-21-31-20-32-35)23-4-2-1-3-5-23/h2*6-9,20-21,23,25-27,33,36H,1-5,10-19H2/t2*25?,26?,27-/m11/s1
InChIKeyREOKVURIBNZUSU-VIYVHOAGSA-N
XLogP9.25
TPSA166.56 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.28
LogP ≤ 59.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]propan-1-one?
The IUPAC name of (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]propan-1-one (CID 87840468) is (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]propan-1-one.
What is the SMILES notation for (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]propan-1-one?
The canonical SMILES for (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]propan-1-one is O=C([C@@H](Cc1ccc(Cl)cc1)NC1CCC(O)CC1)N1CCC(Cn2cncn2)(C2CCCCC2)CC1.O=C([C@@H](Cc1ccc(Cl)cc1)NC1CCC(O)CC1)N1CCC(Cn2cncn2)(C2CCCCC2)CC1.
What is the InChIKey of (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]propan-1-one?
The InChIKey is REOKVURIBNZUSU-VIYVHOAGSA-N. The full InChI is InChI=1S/2C29H42ClN5O2/c2*30-24-8-6-22(7-9-24)18-27(33-25-10-12-26(36)13-11-25)28(37)34-16-14-29(15-17-34,19-35-21-31-20-32-35)23-4-2-1-3-5-23/h2*6-9,20-21,23,25-27,33,36H,1-5,10-19H2/t2*25?,26?,27-/m11/s1.
What are the key properties of (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]propan-1-one?
(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]propan-1-one has a molecular weight of 1056.28 g/mol, XLogP of 9.25, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]propan-1-one is sourced from PubChem (CID 87840468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).