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

C27H28ClF3N4O3 — CID 147464679

IUPAC1-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-[cyclohexyl(ethyl)amino]phenyl]pyrrole-2-carboxylic acid
SMILESCCN(c1ccc(-n2cccc2C(=O)O)cc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C27H28ClF3N4O3/c1-2-34(18-7-4-3-5-8-18)23-13-11-19(35-14-6-9-24(35)25(36)37)16-22(23)33-26(38)32-17-10-12-21(28)20(15-17)27(29,30)31/h6,9-16,18H,2-5,7-8H2,1H3,(H,36,37)(H2,32,33,38)
InChIKeyFAPHCDSBCDPIEB-UHFFFAOYSA-N
MW548.99 g/mol
LogP7.65
Rot. Bonds7

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

1-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-[cyclohexyl(ethyl)amino]phenyl]pyrrole-2-carboxylic acid (PubChem CID 147464679) has the molecular formula C27H28ClF3N4O3 and a molecular weight of 548.99 g/mol. Its IUPAC name is 1-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-[cyclohexyl(ethyl)amino]phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-[cyclohexyl(ethyl)amino]phenyl]pyrrole-2-carboxylic acid
PubChem CID147464679
Molecular FormulaC27H28ClF3N4O3
Molecular Weight548.99 g/mol
Exact Mass548.18
IUPAC Name1-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-[cyclohexyl(ethyl)amino]phenyl]pyrrole-2-carboxylic acid
SMILESCCN(c1ccc(-n2cccc2C(=O)O)cc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C27H28ClF3N4O3/c1-2-34(18-7-4-3-5-8-18)23-13-11-19(35-14-6-9-24(35)25(36)37)16-22(23)33-26(38)32-17-10-12-21(28)20(15-17)27(29,30)31/h6,9-16,18H,2-5,7-8H2,1H3,(H,36,37)(H2,32,33,38)
InChIKeyFAPHCDSBCDPIEB-UHFFFAOYSA-N
XLogP7.65
TPSA86.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.99
LogP ≤ 57.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-[cyclohexyl(ethyl)amino]phenyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-[cyclohexyl(ethyl)amino]phenyl]pyrrole-2-carboxylic acid (CID 147464679) is 1-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-[cyclohexyl(ethyl)amino]phenyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-[cyclohexyl(ethyl)amino]phenyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-[cyclohexyl(ethyl)amino]phenyl]pyrrole-2-carboxylic acid is CCN(c1ccc(-n2cccc2C(=O)O)cc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCCCC1.
What is the InChIKey of 1-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-[cyclohexyl(ethyl)amino]phenyl]pyrrole-2-carboxylic acid?
The InChIKey is FAPHCDSBCDPIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N4O3/c1-2-34(18-7-4-3-5-8-18)23-13-11-19(35-14-6-9-24(35)25(36)37)16-22(23)33-26(38)32-17-10-12-21(28)20(15-17)27(29,30)31/h6,9-16,18H,2-5,7-8H2,1H3,(H,36,37)(H2,32,33,38).
What are the key properties of 1-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-[cyclohexyl(ethyl)amino]phenyl]pyrrole-2-carboxylic acid?
1-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-[cyclohexyl(ethyl)amino]phenyl]pyrrole-2-carboxylic acid has a molecular weight of 548.99 g/mol, XLogP of 7.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-[cyclohexyl(ethyl)amino]phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 147464679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).