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

C17H16F3N3O4 — CID 59363503

IUPAC1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(C(=O)O)n(CC2CC2)c1
InChIInChI=1S/C17H16F3N3O4/c18-17(19,20)27-13-5-3-11(4-6-13)21-16(26)22-12-7-14(15(24)25)23(9-12)8-10-1-2-10/h3-7,9-10H,1-2,8H2,(H,24,25)(H2,21,22,26)
InChIKeyWXDPLUNBGIWOHE-UHFFFAOYSA-N
MW383.33 g/mol
LogP4.14
Rot. Bonds6

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

1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid (PubChem CID 59363503) has the molecular formula C17H16F3N3O4 and a molecular weight of 383.33 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid
PubChem CID59363503
Molecular FormulaC17H16F3N3O4
Molecular Weight383.33 g/mol
Exact Mass383.11
IUPAC Name1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(C(=O)O)n(CC2CC2)c1
InChIInChI=1S/C17H16F3N3O4/c18-17(19,20)27-13-5-3-11(4-6-13)21-16(26)22-12-7-14(15(24)25)23(9-12)8-10-1-2-10/h3-7,9-10H,1-2,8H2,(H,24,25)(H2,21,22,26)
InChIKeyWXDPLUNBGIWOHE-UHFFFAOYSA-N
XLogP4.14
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid?
The IUPAC name of 1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid (CID 59363503) is 1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(C(=O)O)n(CC2CC2)c1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid?
The InChIKey is WXDPLUNBGIWOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4/c18-17(19,20)27-13-5-3-11(4-6-13)21-16(26)22-12-7-14(15(24)25)23(9-12)8-10-1-2-10/h3-7,9-10H,1-2,8H2,(H,24,25)(H2,21,22,26).
What are the key properties of 1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid?
1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid has a molecular weight of 383.33 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid is sourced from PubChem (CID 59363503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).