trans-(1S,2S)-2-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C20H22N2O3 — CID 40611123

IUPACtrans-(1S,2S)-2-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C20H22N2O3/c23-19(17-3-1-2-4-18(17)20(24)25)22-16-7-5-14(6-8-16)13-15-9-11-21-12-10-15/h5-12,17-18H,1-4,13H2,(H,22,23)(H,24,25)/t17-,18-/m0/s1
InChIKeyHGVAJYUWPFBDPF-ROUUACIJSA-N
MW338.41 g/mol
LogP3.50
Rot. Bonds5

About trans-(1S,2S)-2-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 40611123) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID40611123
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Nametrans-(1S,2S)-2-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C20H22N2O3/c23-19(17-3-1-2-4-18(17)20(24)25)22-16-7-5-14(6-8-16)13-15-9-11-21-12-10-15/h5-12,17-18H,1-4,13H2,(H,22,23)(H,24,25)/t17-,18-/m0/s1
InChIKeyHGVAJYUWPFBDPF-ROUUACIJSA-N
XLogP3.50
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,2S)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 853832
cis-(1S,2R)-2-[(4-propylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 27484548
cis-(1R,2S)-2-[(4-propylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 27484556
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
2-[(4-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 113360982
cis-(1S,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 7312287
cis-(1S,2R)-2-(2-pyridin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 713934
2-hydroxy-N-pyridin-4-ylcyclopentane-1-carboxamide
CID 110013769
trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 763889
cis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 696808
2-[[4-(cyclopentyloxymethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976294
trans-(1S,2S)-2-[[4-(butanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 26257020

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 40611123) is trans-(1S,2S)-2-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(Cc2ccncc2)cc1.
What is the InChIKey of trans-(1S,2S)-2-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is HGVAJYUWPFBDPF-ROUUACIJSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-19(17-3-1-2-4-18(17)20(24)25)22-16-7-5-14(6-8-16)13-15-9-11-21-12-10-15/h5-12,17-18H,1-4,13H2,(H,22,23)(H,24,25)/t17-,18-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 40611123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).