4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid

C30H31F3N4O3 — CID 58838429

IUPAC4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(n3ncc(C(=O)N4CCC(c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)cc1
InChIInChI=1S/C30H31F3N4O3/c31-30(32,33)26-4-2-1-3-24(26)21-11-14-36(18-21)28(38)25-17-34-37(27(25)19-5-6-19)23-12-15-35(16-13-23)22-9-7-20(8-10-22)29(39)40/h1-4,7-10,17,19,21,23H,5-6,11-16,18H2,(H,39,40)
InChIKeyBPKQAGPZDMDPKM-UHFFFAOYSA-N
MW552.60 g/mol
LogP5.95
Rot. Bonds6

About 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid

4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid (PubChem CID 58838429) has the molecular formula C30H31F3N4O3 and a molecular weight of 552.60 g/mol. Its IUPAC name is 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid
PubChem CID58838429
Molecular FormulaC30H31F3N4O3
Molecular Weight552.60 g/mol
Exact Mass552.23
IUPAC Name4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(n3ncc(C(=O)N4CCC(c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)cc1
InChIInChI=1S/C30H31F3N4O3/c31-30(32,33)26-4-2-1-3-24(26)21-11-14-36(18-21)28(38)25-17-34-37(27(25)19-5-6-19)23-12-15-35(16-13-23)22-9-7-20(8-10-22)29(39)40/h1-4,7-10,17,19,21,23H,5-6,11-16,18H2,(H,39,40)
InChIKeyBPKQAGPZDMDPKM-UHFFFAOYSA-N
XLogP5.95
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid (CID 58838429) is 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCC(n3ncc(C(=O)N4CCC(c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)cc1.
What is the InChIKey of 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid?
The InChIKey is BPKQAGPZDMDPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O3/c31-30(32,33)26-4-2-1-3-24(26)21-11-14-36(18-21)28(38)25-17-34-37(27(25)19-5-6-19)23-12-15-35(16-13-23)22-9-7-20(8-10-22)29(39)40/h1-4,7-10,17,19,21,23H,5-6,11-16,18H2,(H,39,40).
What are the key properties of 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid?
4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid has a molecular weight of 552.60 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 58838429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).