1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrole-2-carboxylic acid

C26H27F3N4O3 — CID 147000762

IUPAC1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrole-2-carboxylic acid
SMILESCN(c1ccc(-n2cccc2C(=O)O)cc1NC(=O)Nc1cccc(C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C26H27F3N4O3/c1-32(19-9-3-2-4-10-19)22-13-12-20(33-14-6-11-23(33)24(34)35)16-21(22)31-25(36)30-18-8-5-7-17(15-18)26(27,28)29/h5-8,11-16,19H,2-4,9-10H2,1H3,(H,34,35)(H2,30,31,36)
InChIKeyARZJLSGSYBKHHZ-UHFFFAOYSA-N
MW500.52 g/mol
LogP6.61
Rot. Bonds6

About 1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrole-2-carboxylic acid

1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrole-2-carboxylic acid (PubChem CID 147000762) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrole-2-carboxylic acid
PubChem CID147000762
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Name1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrole-2-carboxylic acid
SMILESCN(c1ccc(-n2cccc2C(=O)O)cc1NC(=O)Nc1cccc(C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C26H27F3N4O3/c1-32(19-9-3-2-4-10-19)22-13-12-20(33-14-6-11-23(33)24(34)35)16-21(22)31-25(36)30-18-8-5-7-17(15-18)26(27,28)29/h5-8,11-16,19H,2-4,9-10H2,1H3,(H,34,35)(H2,30,31,36)
InChIKeyARZJLSGSYBKHHZ-UHFFFAOYSA-N
XLogP6.61
TPSA86.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-[(Cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid
CID 71450212
4-[[1-[4-(carboxymethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid
CID 9937279
N'-(4-Carboxyphenyl)-N-(1-(6-trifluoromethylquinoxaline-2,3-(1H,4H) dion-7-yl)pyrrol-3-ylmethyl)urea
CID 15840184
1-[3-[(4-Chloranyl-2-fluoranyl-phenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylic acid
CID 150762701
1-[[3-[(Cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid
CID 71455576
3-[[1-[4-(carboxymethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid
CID 15840187
1-[2,3-Dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylic acid
CID 22097186
N'-(4-Carboxyphenyl)-N-(1-(1-(2-hydroxyethyl)-6-trifluoromethylquinoxaline-2,3(1H,4H)-dion-7-yl)pyrrol-3-ylmethyl)urea
CID 15840189
4-[[1-[3-carboxyoxy-2-oxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid
CID 17920626
7-[3-[1-[(4-carboxyphenyl)carbamoylamino]ethyl]pyrrol-1-yl]-6-fluoro-3-oxo-4H-quinoxaline-2-carboxylic acid
CID 18008918
7-[3-[[(4-carboxy-2-fluorophenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid
CID 18369208
7-[3-[[(4-carboxyphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid
CID 18369225

Frequently Asked Questions

What is the IUPAC name of 1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrole-2-carboxylic acid (CID 147000762) is 1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrole-2-carboxylic acid is CN(c1ccc(-n2cccc2C(=O)O)cc1NC(=O)Nc1cccc(C(F)(F)F)c1)C1CCCCC1.
What is the InChIKey of 1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrole-2-carboxylic acid?
The InChIKey is ARZJLSGSYBKHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-32(19-9-3-2-4-10-19)22-13-12-20(33-14-6-11-23(33)24(34)35)16-21(22)31-25(36)30-18-8-5-7-17(15-18)26(27,28)29/h5-8,11-16,19H,2-4,9-10H2,1H3,(H,34,35)(H2,30,31,36).
What are the key properties of 1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrole-2-carboxylic acid?
1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrole-2-carboxylic acid has a molecular weight of 500.52 g/mol, XLogP of 6.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 147000762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).