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

C30H31F3N4O3 — CID 58838381

IUPAC3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2CCC(n3ncc(C(=O)N4CCC(c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)c1
InChIInChI=1S/C30H31F3N4O3/c31-30(32,33)26-7-2-1-6-24(26)21-10-13-36(18-21)28(38)25-17-34-37(27(25)19-8-9-19)22-11-14-35(15-12-22)23-5-3-4-20(16-23)29(39)40/h1-7,16-17,19,21-22H,8-15,18H2,(H,39,40)
InChIKeyCOXCQWZOTQRMNB-UHFFFAOYSA-N
MW552.60 g/mol
LogP5.95
Rot. Bonds6

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

3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid (PubChem CID 58838381) has the molecular formula C30H31F3N4O3 and a molecular weight of 552.60 g/mol. Its IUPAC name is 3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid
PubChem CID58838381
Molecular FormulaC30H31F3N4O3
Molecular Weight552.60 g/mol
Exact Mass552.23
IUPAC Name3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2CCC(n3ncc(C(=O)N4CCC(c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)c1
InChIInChI=1S/C30H31F3N4O3/c31-30(32,33)26-7-2-1-6-24(26)21-10-13-36(18-21)28(38)25-17-34-37(27(25)19-8-9-19)22-11-14-35(15-12-22)23-5-3-4-20(16-23)29(39)40/h1-7,16-17,19,21-22H,8-15,18H2,(H,39,40)
InChIKeyCOXCQWZOTQRMNB-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 3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid?
The IUPAC name of 3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid (CID 58838381) is 3-[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 3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid is O=C(O)c1cccc(N2CCC(n3ncc(C(=O)N4CCC(c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)c1.
What is the InChIKey of 3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid?
The InChIKey is COXCQWZOTQRMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O3/c31-30(32,33)26-7-2-1-6-24(26)21-10-13-36(18-21)28(38)25-17-34-37(27(25)19-8-9-19)22-11-14-35(15-12-22)23-5-3-4-20(16-23)29(39)40/h1-7,16-17,19,21-22H,8-15,18H2,(H,39,40).
What are the key properties of 3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid?
3-[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 3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 58838381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).