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

C32H35F3N4O3 — CID 58838388

IUPACethyl 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCC(n3ncc(C(=O)N4CCC(c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)cc1
InChIInChI=1S/C32H35F3N4O3/c1-2-42-31(41)22-9-11-24(12-10-22)37-17-14-25(15-18-37)39-29(21-7-8-21)27(19-36-39)30(40)38-16-13-23(20-38)26-5-3-4-6-28(26)32(33,34)35/h3-6,9-12,19,21,23,25H,2,7-8,13-18,20H2,1H3
InChIKeyKESLUXUUODNXMT-UHFFFAOYSA-N
MW580.65 g/mol
LogP6.43
Rot. Bonds7

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

ethyl 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate (PubChem CID 58838388) has the molecular formula C32H35F3N4O3 and a molecular weight of 580.65 g/mol. Its IUPAC name is ethyl 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate
PubChem CID58838388
Molecular FormulaC32H35F3N4O3
Molecular Weight580.65 g/mol
Exact Mass580.27
IUPAC Nameethyl 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCC(n3ncc(C(=O)N4CCC(c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)cc1
InChIInChI=1S/C32H35F3N4O3/c1-2-42-31(41)22-9-11-24(12-10-22)37-17-14-25(15-18-37)39-29(21-7-8-21)27(19-36-39)30(40)38-16-13-23(20-38)26-5-3-4-6-28(26)32(33,34)35/h3-6,9-12,19,21,23,25H,2,7-8,13-18,20H2,1H3
InChIKeyKESLUXUUODNXMT-UHFFFAOYSA-N
XLogP6.43
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate (CID 58838388) is ethyl 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCC(n3ncc(C(=O)N4CCC(c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate?
The InChIKey is KESLUXUUODNXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O3/c1-2-42-31(41)22-9-11-24(12-10-22)37-17-14-25(15-18-37)39-29(21-7-8-21)27(19-36-39)30(40)38-16-13-23(20-38)26-5-3-4-6-28(26)32(33,34)35/h3-6,9-12,19,21,23,25H,2,7-8,13-18,20H2,1H3.
What are the key properties of ethyl 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate?
ethyl 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate has a molecular weight of 580.65 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate is sourced from PubChem (CID 58838388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).