4-[4-[cyclohexyl(methyl)amino]-3-[(2-fluorophenyl)carbamoylamino]phenyl]-2,5-dimethylfuran-3-carboxylic acid

C27H30FN3O4 — CID 155540830

IUPAC4-[4-[cyclohexyl(methyl)amino]-3-[(2-fluorophenyl)carbamoylamino]phenyl]-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C)c(-c2ccc(N(C)C3CCCCC3)c(NC(=O)Nc3ccccc3F)c2)c1C(=O)O
InChIInChI=1S/C27H30FN3O4/c1-16-24(25(26(32)33)17(2)35-16)18-13-14-23(31(3)19-9-5-4-6-10-19)22(15-18)30-27(34)29-21-12-8-7-11-20(21)28/h7-8,11-15,19H,4-6,9-10H2,1-3H3,(H,32,33)(H2,29,30,34)
InChIKeyREGQHUDHDPMANP-UHFFFAOYSA-N
MW479.55 g/mol
LogP6.81
Rot. Bonds6

About 4-[4-[cyclohexyl(methyl)amino]-3-[(2-fluorophenyl)carbamoylamino]phenyl]-2,5-dimethylfuran-3-carboxylic acid

4-[4-[cyclohexyl(methyl)amino]-3-[(2-fluorophenyl)carbamoylamino]phenyl]-2,5-dimethylfuran-3-carboxylic acid (PubChem CID 155540830) has the molecular formula C27H30FN3O4 and a molecular weight of 479.55 g/mol. Its IUPAC name is 4-[4-[cyclohexyl(methyl)amino]-3-[(2-fluorophenyl)carbamoylamino]phenyl]-2,5-dimethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[cyclohexyl(methyl)amino]-3-[(2-fluorophenyl)carbamoylamino]phenyl]-2,5-dimethylfuran-3-carboxylic acid
PubChem CID155540830
Molecular FormulaC27H30FN3O4
Molecular Weight479.55 g/mol
Exact Mass479.22
IUPAC Name4-[4-[cyclohexyl(methyl)amino]-3-[(2-fluorophenyl)carbamoylamino]phenyl]-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C)c(-c2ccc(N(C)C3CCCCC3)c(NC(=O)Nc3ccccc3F)c2)c1C(=O)O
InChIInChI=1S/C27H30FN3O4/c1-16-24(25(26(32)33)17(2)35-16)18-13-14-23(31(3)19-9-5-4-6-10-19)22(15-18)30-27(34)29-21-12-8-7-11-20(21)28/h7-8,11-15,19H,4-6,9-10H2,1-3H3,(H,32,33)(H2,29,30,34)
InChIKeyREGQHUDHDPMANP-UHFFFAOYSA-N
XLogP6.81
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid
CID 121469140
4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid
CID 155556529
4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid
CID 155559057
1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121469244
1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(3-methylphenyl)urea
CID 130221778
1-(2-fluorophenyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea
CID 32534093
2-amino-N-[2-[cyclopentyl(methyl)amino]phenyl]propanamide;dihydrochloride
CID 119899288
N-[2-[cyclopentyl(methyl)amino]phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119899295
3-[(2-fluorophenyl)carbamoylamino]-2-methylbenzoic acid
CID 62947575
N-[2-[methyl(methylsulfonyl)amino]-5-phenylphenyl]cyclohexanecarboxamide
CID 25115537
4-[[2-[cyclopentyl(methyl)amino]phenyl]carbamoylamino]butanoic acid
CID 122086913
2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469257

Frequently Asked Questions

What is the IUPAC name of 4-[4-[cyclohexyl(methyl)amino]-3-[(2-fluorophenyl)carbamoylamino]phenyl]-2,5-dimethylfuran-3-carboxylic acid?
The IUPAC name of 4-[4-[cyclohexyl(methyl)amino]-3-[(2-fluorophenyl)carbamoylamino]phenyl]-2,5-dimethylfuran-3-carboxylic acid (CID 155540830) is 4-[4-[cyclohexyl(methyl)amino]-3-[(2-fluorophenyl)carbamoylamino]phenyl]-2,5-dimethylfuran-3-carboxylic acid.
What is the SMILES notation for 4-[4-[cyclohexyl(methyl)amino]-3-[(2-fluorophenyl)carbamoylamino]phenyl]-2,5-dimethylfuran-3-carboxylic acid?
The canonical SMILES for 4-[4-[cyclohexyl(methyl)amino]-3-[(2-fluorophenyl)carbamoylamino]phenyl]-2,5-dimethylfuran-3-carboxylic acid is Cc1oc(C)c(-c2ccc(N(C)C3CCCCC3)c(NC(=O)Nc3ccccc3F)c2)c1C(=O)O.
What is the InChIKey of 4-[4-[cyclohexyl(methyl)amino]-3-[(2-fluorophenyl)carbamoylamino]phenyl]-2,5-dimethylfuran-3-carboxylic acid?
The InChIKey is REGQHUDHDPMANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4/c1-16-24(25(26(32)33)17(2)35-16)18-13-14-23(31(3)19-9-5-4-6-10-19)22(15-18)30-27(34)29-21-12-8-7-11-20(21)28/h7-8,11-15,19H,4-6,9-10H2,1-3H3,(H,32,33)(H2,29,30,34).
What are the key properties of 4-[4-[cyclohexyl(methyl)amino]-3-[(2-fluorophenyl)carbamoylamino]phenyl]-2,5-dimethylfuran-3-carboxylic acid?
4-[4-[cyclohexyl(methyl)amino]-3-[(2-fluorophenyl)carbamoylamino]phenyl]-2,5-dimethylfuran-3-carboxylic acid has a molecular weight of 479.55 g/mol, XLogP of 6.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[cyclohexyl(methyl)amino]-3-[(2-fluorophenyl)carbamoylamino]phenyl]-2,5-dimethylfuran-3-carboxylic acid is sourced from PubChem (CID 155540830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).