1-butyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid

C17H18F3N3O4 — CID 59363500

IUPAC1-butyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid
SMILESCCCCn1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1C(=O)O
InChIInChI=1S/C17H18F3N3O4/c1-2-3-8-23-10-12(9-14(23)15(24)25)22-16(26)21-11-4-6-13(7-5-11)27-17(18,19)20/h4-7,9-10H,2-3,8H2,1H3,(H,24,25)(H2,21,22,26)
InChIKeyQKAPPWMPTIOAMN-UHFFFAOYSA-N
MW385.34 g/mol
LogP4.53
Rot. Bonds7

About 1-butyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid

1-butyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid (PubChem CID 59363500) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is 1-butyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-butyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid
PubChem CID59363500
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Name1-butyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid
SMILESCCCCn1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1C(=O)O
InChIInChI=1S/C17H18F3N3O4/c1-2-3-8-23-10-12(9-14(23)15(24)25)22-16(26)21-11-4-6-13(7-5-11)27-17(18,19)20/h4-7,9-10H,2-3,8H2,1H3,(H,24,25)(H2,21,22,26)
InChIKeyQKAPPWMPTIOAMN-UHFFFAOYSA-N
XLogP4.53
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-[[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71457368
1-[[4-[[[4-(Trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylic acid
CID 71457371
1-[[3-[[[4-(Trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylic acid
CID 71462737
2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 57393398
Ethyl 1-[[2-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71453846
1-[[2-[[[4-(Trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylic acid
CID 71459228
Ethyl 1-[[3-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71453847
1-methyl-N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]pyrrole-2-carboxamide
CID 71937354
methyl (2R)-2-[[(2S,4S)-4-[(4-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 7127963
1-(4-Methoxyphenyl)pyrrole-2-carboxylic acid
CID 15500724
Ethyl 1-methyl-4-[({[4-(trifluoromethoxy)phenyl]amino}carbonyl)amino]-1H-pyrrole-2-carboxylate
CID 59363501
1-(Cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid
CID 59363503

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid?
The IUPAC name of 1-butyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid (CID 59363500) is 1-butyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-butyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-butyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid is CCCCn1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1C(=O)O.
What is the InChIKey of 1-butyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid?
The InChIKey is QKAPPWMPTIOAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c1-2-3-8-23-10-12(9-14(23)15(24)25)22-16(26)21-11-4-6-13(7-5-11)27-17(18,19)20/h4-7,9-10H,2-3,8H2,1H3,(H,24,25)(H2,21,22,26).
What are the key properties of 1-butyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid?
1-butyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid has a molecular weight of 385.34 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid is sourced from PubChem (CID 59363500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).