N'-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]butanediamide

C24H34ClN3O4 — CID 59474997

IUPACN'-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]butanediamide
SMILESCC1(C)CN(C(=O)[C@H]2CCCC[C@H]2NC(=O)CCC(N)=O)CC[C@]1(O)c1ccc(Cl)cc1
InChIInChI=1S/C24H34ClN3O4/c1-23(2)15-28(14-13-24(23,32)16-7-9-17(25)10-8-16)22(31)18-5-3-4-6-19(18)27-21(30)12-11-20(26)29/h7-10,18-19,32H,3-6,11-15H2,1-2H3,(H2,26,29)(H,27,30)/t18-,19+,24-/m0/s1
InChIKeyZMHIQANFYPCKJW-GLDPYIMESA-N
MW464.01 g/mol
LogP2.73
Rot. Bonds6

About N'-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]butanediamide

N'-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]butanediamide (PubChem CID 59474997) has the molecular formula C24H34ClN3O4 and a molecular weight of 464.01 g/mol. Its IUPAC name is N'-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]butanediamide.

Molecular Properties

Compound NameN'-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]butanediamide
PubChem CID59474997
Molecular FormulaC24H34ClN3O4
Molecular Weight464.01 g/mol
Exact Mass463.22
IUPAC NameN'-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]butanediamide
SMILESCC1(C)CN(C(=O)[C@H]2CCCC[C@H]2NC(=O)CCC(N)=O)CC[C@]1(O)c1ccc(Cl)cc1
InChIInChI=1S/C24H34ClN3O4/c1-23(2)15-28(14-13-24(23,32)16-7-9-17(25)10-8-16)22(31)18-5-3-4-6-19(18)27-21(30)12-11-20(26)29/h7-10,18-19,32H,3-6,11-15H2,1-2H3,(H2,26,29)(H,27,30)/t18-,19+,24-/m0/s1
InChIKeyZMHIQANFYPCKJW-GLDPYIMESA-N
XLogP2.73
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]butanediamide?
The IUPAC name of N'-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]butanediamide (CID 59474997) is N'-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]butanediamide.
What is the SMILES notation for N'-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]butanediamide?
The canonical SMILES for N'-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]butanediamide is CC1(C)CN(C(=O)[C@H]2CCCC[C@H]2NC(=O)CCC(N)=O)CC[C@]1(O)c1ccc(Cl)cc1.
What is the InChIKey of N'-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]butanediamide?
The InChIKey is ZMHIQANFYPCKJW-GLDPYIMESA-N. The full InChI is InChI=1S/C24H34ClN3O4/c1-23(2)15-28(14-13-24(23,32)16-7-9-17(25)10-8-16)22(31)18-5-3-4-6-19(18)27-21(30)12-11-20(26)29/h7-10,18-19,32H,3-6,11-15H2,1-2H3,(H2,26,29)(H,27,30)/t18-,19+,24-/m0/s1.
What are the key properties of N'-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]butanediamide?
N'-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]butanediamide has a molecular weight of 464.01 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]butanediamide is sourced from PubChem (CID 59474997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).