cis-(1R,2S)-2-[[3-[(4-methoxyphenyl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]cyclohexane-1-carboxylic acid

C27H33N3O5 — CID 27109489

IUPACcis-(1R,2S)-2-[[3-[(4-methoxyphenyl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(NC(=O)c2cc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)ccc2N2CCCCC2)cc1
InChIInChI=1S/C27H33N3O5/c1-35-20-12-9-18(10-13-20)28-26(32)23-17-19(11-14-24(23)30-15-5-2-6-16-30)29-25(31)21-7-3-4-8-22(21)27(33)34/h9-14,17,21-22H,2-8,15-16H2,1H3,(H,28,32)(H,29,31)(H,33,34)/t21-,22+/m0/s1
InChIKeyKFZXBHIMNITMST-FCHUYYIVSA-N
MW479.58 g/mol
LogP4.77
Rot. Bonds7

About cis-(1R,2S)-2-[[3-[(4-methoxyphenyl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[[3-[(4-methoxyphenyl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 27109489) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[3-[(4-methoxyphenyl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[3-[(4-methoxyphenyl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID27109489
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Namecis-(1R,2S)-2-[[3-[(4-methoxyphenyl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(NC(=O)c2cc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)ccc2N2CCCCC2)cc1
InChIInChI=1S/C27H33N3O5/c1-35-20-12-9-18(10-13-20)28-26(32)23-17-19(11-14-24(23)30-15-5-2-6-16-30)29-25(31)21-7-3-4-8-22(21)27(33)34/h9-14,17,21-22H,2-8,15-16H2,1H3,(H,28,32)(H,29,31)(H,33,34)/t21-,22+/m0/s1
InChIKeyKFZXBHIMNITMST-FCHUYYIVSA-N
XLogP4.77
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-2-[(4-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 774391
N-cyclopropyl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1065604
cis-(1R,2S)-2-[[2-[(4-methoxyphenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 982067
cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1304529
N-cyclohexyl-5-[(2,4-dimethoxybenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzamide
CID 3643543
5-[(4-methoxybenzoyl)amino]-N-(1-phenylethyl)-2-piperidin-1-ylbenzamide
CID 4302536
N-(4-methoxyphenyl)-2-methylcyclohexane-1-carboxamide
CID 4262812
2-[(4-pyrrolidin-1-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 82036772
2,4-dimethoxy-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42755598
N-butan-2-yl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 42756297
5-[(4-methoxybenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 50806956
2,4-dimethoxy-N-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 1063866

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[3-[(4-methoxyphenyl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[3-[(4-methoxyphenyl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 27109489) is cis-(1R,2S)-2-[[3-[(4-methoxyphenyl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[3-[(4-methoxyphenyl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[3-[(4-methoxyphenyl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]cyclohexane-1-carboxylic acid is COc1ccc(NC(=O)c2cc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)ccc2N2CCCCC2)cc1.
What is the InChIKey of cis-(1R,2S)-2-[[3-[(4-methoxyphenyl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is KFZXBHIMNITMST-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-35-20-12-9-18(10-13-20)28-26(32)23-17-19(11-14-24(23)30-15-5-2-6-16-30)29-25(31)21-7-3-4-8-22(21)27(33)34/h9-14,17,21-22H,2-8,15-16H2,1H3,(H,28,32)(H,29,31)(H,33,34)/t21-,22+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[3-[(4-methoxyphenyl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[[3-[(4-methoxyphenyl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 479.58 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[3-[(4-methoxyphenyl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 27109489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).