cis-(1R,2S)-2-[[4-[4-(cyclohexanecarbonylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid;formic acid

C28H34N2O7 — CID 177026802

IUPACcis-(1R,2S)-2-[[4-[4-(cyclohexanecarbonylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid;formic acid
SMILESO=C(Nc1ccc(Oc2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)cc2)cc1)C1CCCCC1.O=CO
InChIInChI=1S/C27H32N2O5.CH2O2/c30-25(18-6-2-1-3-7-18)28-19-10-14-21(15-11-19)34-22-16-12-20(13-17-22)29-26(31)23-8-4-5-9-24(23)27(32)33;2-1-3/h10-18,23-24H,1-9H2,(H,28,30)(H,29,31)(H,32,33);1H,(H,2,3)/t23-,24+;/m0./s1
InChIKeyPBAZPXULIPGKPN-KZDWWKKTSA-N
MW510.59 g/mol
LogP5.53
Rot. Bonds7

About cis-(1R,2S)-2-[[4-[4-(cyclohexanecarbonylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid;formic acid

cis-(1R,2S)-2-[[4-[4-(cyclohexanecarbonylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid;formic acid (PubChem CID 177026802) has the molecular formula C28H34N2O7 and a molecular weight of 510.59 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[4-[4-(cyclohexanecarbonylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid;formic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[4-[4-(cyclohexanecarbonylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid;formic acid
PubChem CID177026802
Molecular FormulaC28H34N2O7
Molecular Weight510.59 g/mol
Exact Mass510.24
IUPAC Namecis-(1R,2S)-2-[[4-[4-(cyclohexanecarbonylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid;formic acid
SMILESO=C(Nc1ccc(Oc2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)cc2)cc1)C1CCCCC1.O=CO
InChIInChI=1S/C27H32N2O5.CH2O2/c30-25(18-6-2-1-3-7-18)28-19-10-14-21(15-11-19)34-22-16-12-20(13-17-22)29-26(31)23-8-4-5-9-24(23)27(32)33;2-1-3/h10-18,23-24H,1-9H2,(H,28,30)(H,29,31)(H,32,33);1H,(H,2,3)/t23-,24+;/m0./s1
InChIKeyPBAZPXULIPGKPN-KZDWWKKTSA-N
XLogP5.53
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2S)-2-[(4-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 774391
2-[[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 177026753
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 25276011
cis-(1S,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 7312287
2-[(4-pyrrolidin-1-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 82036772
N-(4-pyridin-4-yloxyphenyl)cyclobutanecarboxamide
CID 49363610
cis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 696808
trans-(1R,2R)-2-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6547888
2-[[4-(4-methylphenoxy)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 4990951
N-(4-pyridin-3-yloxyphenyl)cyclopentanecarboxamide
CID 154837757
2-[(4-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 113360982

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[4-[4-(cyclohexanecarbonylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid;formic acid?
The IUPAC name of cis-(1R,2S)-2-[[4-[4-(cyclohexanecarbonylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid;formic acid (CID 177026802) is cis-(1R,2S)-2-[[4-[4-(cyclohexanecarbonylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid;formic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[4-[4-(cyclohexanecarbonylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid;formic acid?
The canonical SMILES for cis-(1R,2S)-2-[[4-[4-(cyclohexanecarbonylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid;formic acid is O=C(Nc1ccc(Oc2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)cc2)cc1)C1CCCCC1.O=CO.
What is the InChIKey of cis-(1R,2S)-2-[[4-[4-(cyclohexanecarbonylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid;formic acid?
The InChIKey is PBAZPXULIPGKPN-KZDWWKKTSA-N. The full InChI is InChI=1S/C27H32N2O5.CH2O2/c30-25(18-6-2-1-3-7-18)28-19-10-14-21(15-11-19)34-22-16-12-20(13-17-22)29-26(31)23-8-4-5-9-24(23)27(32)33;2-1-3/h10-18,23-24H,1-9H2,(H,28,30)(H,29,31)(H,32,33);1H,(H,2,3)/t23-,24+;/m0./s1.
What are the key properties of cis-(1R,2S)-2-[[4-[4-(cyclohexanecarbonylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid;formic acid?
cis-(1R,2S)-2-[[4-[4-(cyclohexanecarbonylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid;formic acid has a molecular weight of 510.59 g/mol, XLogP of 5.53, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[4-[4-(cyclohexanecarbonylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid;formic acid is sourced from PubChem (CID 177026802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).