1-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexanecarbonyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide

C32H45N3O3 — CID 45269317

IUPAC1-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexanecarbonyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide
SMILESCOc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N(C)C)(c4ccccc4)CC3)C(C)(C)C2)cc1
InChIInChI=1S/C32H45N3O3/c1-23(24-12-15-27(38-6)16-13-24)33-26-14-17-28(31(2,3)22-26)29(36)35-20-18-32(19-21-35,30(37)34(4)5)25-10-8-7-9-11-25/h7-13,15-16,23,26,28,33H,14,17-22H2,1-6H3/t23-,26-,28+/m1/s1
InChIKeyAKSPVPSPCDRFDG-RJRADHEHSA-N
MW519.73 g/mol
LogP5.19
Rot. Bonds7

About 1-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexanecarbonyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide

1-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexanecarbonyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide (PubChem CID 45269317) has the molecular formula C32H45N3O3 and a molecular weight of 519.73 g/mol. Its IUPAC name is 1-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexanecarbonyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexanecarbonyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide
PubChem CID45269317
Molecular FormulaC32H45N3O3
Molecular Weight519.73 g/mol
Exact Mass519.35
IUPAC Name1-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexanecarbonyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide
SMILESCOc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N(C)C)(c4ccccc4)CC3)C(C)(C)C2)cc1
InChIInChI=1S/C32H45N3O3/c1-23(24-12-15-27(38-6)16-13-24)33-26-14-17-28(31(2,3)22-26)29(36)35-20-18-32(19-21-35,30(37)34(4)5)25-10-8-7-9-11-25/h7-13,15-16,23,26,28,33H,14,17-22H2,1-6H3/t23-,26-,28+/m1/s1
InChIKeyAKSPVPSPCDRFDG-RJRADHEHSA-N
XLogP5.19
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.73
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexanecarbonyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexanecarbonyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide (CID 45269317) is 1-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexanecarbonyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexanecarbonyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexanecarbonyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide is COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N(C)C)(c4ccccc4)CC3)C(C)(C)C2)cc1.
What is the InChIKey of 1-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexanecarbonyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide?
The InChIKey is AKSPVPSPCDRFDG-RJRADHEHSA-N. The full InChI is InChI=1S/C32H45N3O3/c1-23(24-12-15-27(38-6)16-13-24)33-26-14-17-28(31(2,3)22-26)29(36)35-20-18-32(19-21-35,30(37)34(4)5)25-10-8-7-9-11-25/h7-13,15-16,23,26,28,33H,14,17-22H2,1-6H3/t23-,26-,28+/m1/s1.
What are the key properties of 1-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexanecarbonyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide?
1-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexanecarbonyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide has a molecular weight of 519.73 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexanecarbonyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 45269317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).