cis-(1S,2R)-N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-hydroxycyclohexane-1-carboxamide

C26H33N3O3 — CID 89272768

IUPACcis-(1S,2R)-N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-hydroxycyclohexane-1-carboxamide
SMILESCc1ccc(C(=O)N2CCC(c3ccc(N)cc3)CC2)cc1NC(=O)[C@H]1CCCC[C@H]1O
InChIInChI=1S/C26H33N3O3/c1-17-6-7-20(16-23(17)28-25(31)22-4-2-3-5-24(22)30)26(32)29-14-12-19(13-15-29)18-8-10-21(27)11-9-18/h6-11,16,19,22,24,30H,2-5,12-15,27H2,1H3,(H,28,31)/t22-,24+/m0/s1
InChIKeyVDWFWGZUJKLROR-LADGPHEKSA-N
MW435.57 g/mol
LogP4.09
Rot. Bonds4

About cis-(1S,2R)-N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-hydroxycyclohexane-1-carboxamide

cis-(1S,2R)-N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-hydroxycyclohexane-1-carboxamide (PubChem CID 89272768) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is cis-(1S,2R)-N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-hydroxycyclohexane-1-carboxamide
PubChem CID89272768
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Namecis-(1S,2R)-N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-hydroxycyclohexane-1-carboxamide
SMILESCc1ccc(C(=O)N2CCC(c3ccc(N)cc3)CC2)cc1NC(=O)[C@H]1CCCC[C@H]1O
InChIInChI=1S/C26H33N3O3/c1-17-6-7-20(16-23(17)28-25(31)22-4-2-3-5-24(22)30)26(32)29-14-12-19(13-15-29)18-8-10-21(27)11-9-18/h6-11,16,19,22,24,30H,2-5,12-15,27H2,1H3,(H,28,31)/t22-,24+/m0/s1
InChIKeyVDWFWGZUJKLROR-LADGPHEKSA-N
XLogP4.09
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]cyclopentanecarboxamide
CID 25107001
N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-propan-2-yloxypyridine-3-carboxamide
CID 89272958
N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-(4-methylsulfonylphenyl)methanesulfonamide
CID 89194941
N-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]pyrrolidine-2-carboxamide
CID 118144152
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-4-methoxycyclohexane-1-carboxamide
CID 25107185
N-[2-methyl-5-[4-(4-methylsulfonylphenyl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 25153153
N-(5-amino-2-methylphenyl)-1-benzoylpiperidine-4-carboxamide
CID 120568951
3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid
CID 874638
N-(5-carbamoyl-2-methylphenyl)-3-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 146132314
N-[2-methyl-5-(4-phenylazepane-1-carbonyl)phenyl]pyrimidine-5-carboxamide
CID 172664236
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea
CID 25133081
2-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]acetic acid
CID 68950872

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-hydroxycyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-hydroxycyclohexane-1-carboxamide (CID 89272768) is cis-(1S,2R)-N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-hydroxycyclohexane-1-carboxamide is Cc1ccc(C(=O)N2CCC(c3ccc(N)cc3)CC2)cc1NC(=O)[C@H]1CCCC[C@H]1O.
What is the InChIKey of cis-(1S,2R)-N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-hydroxycyclohexane-1-carboxamide?
The InChIKey is VDWFWGZUJKLROR-LADGPHEKSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-17-6-7-20(16-23(17)28-25(31)22-4-2-3-5-24(22)30)26(32)29-14-12-19(13-15-29)18-8-10-21(27)11-9-18/h6-11,16,19,22,24,30H,2-5,12-15,27H2,1H3,(H,28,31)/t22-,24+/m0/s1.
What are the key properties of cis-(1S,2R)-N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-hydroxycyclohexane-1-carboxamide?
cis-(1S,2R)-N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-hydroxycyclohexane-1-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 89272768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).