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

C32H35F3N4O3 — CID 67435455

IUPACethyl 4-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCC(n3ncc(C(=O)N4CCCC4c4ccccc4C(F)(F)F)c3C3CC3)CC2)cc1
InChIInChI=1S/C32H35F3N4O3/c1-2-42-31(41)22-11-13-23(14-12-22)37-18-15-24(16-19-37)39-29(21-9-10-21)26(20-36-39)30(40)38-17-5-8-28(38)25-6-3-4-7-27(25)32(33,34)35/h3-4,6-7,11-14,20-21,24,28H,2,5,8-10,15-19H2,1H3
InChIKeyPCNXPWKIOURPDF-UHFFFAOYSA-N
MW580.65 g/mol
LogP6.77
Rot. Bonds7

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

ethyl 4-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate (PubChem CID 67435455) has the molecular formula C32H35F3N4O3 and a molecular weight of 580.65 g/mol. Its IUPAC name is ethyl 4-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate
PubChem CID67435455
Molecular FormulaC32H35F3N4O3
Molecular Weight580.65 g/mol
Exact Mass580.27
IUPAC Nameethyl 4-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCC(n3ncc(C(=O)N4CCCC4c4ccccc4C(F)(F)F)c3C3CC3)CC2)cc1
InChIInChI=1S/C32H35F3N4O3/c1-2-42-31(41)22-11-13-23(14-12-22)37-18-15-24(16-19-37)39-29(21-9-10-21)26(20-36-39)30(40)38-17-5-8-28(38)25-6-3-4-7-27(25)32(33,34)35/h3-4,6-7,11-14,20-21,24,28H,2,5,8-10,15-19H2,1H3
InChIKeyPCNXPWKIOURPDF-UHFFFAOYSA-N
XLogP6.77
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 ≤ 56.77
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-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate (CID 67435455) is ethyl 4-[4-[5-cyclopropyl-4-[2-[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-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCC(n3ncc(C(=O)N4CCCC4c4ccccc4C(F)(F)F)c3C3CC3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate?
The InChIKey is PCNXPWKIOURPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O3/c1-2-42-31(41)22-11-13-23(14-12-22)37-18-15-24(16-19-37)39-29(21-9-10-21)26(20-36-39)30(40)38-17-5-8-28(38)25-6-3-4-7-27(25)32(33,34)35/h3-4,6-7,11-14,20-21,24,28H,2,5,8-10,15-19H2,1H3.
What are the key properties of ethyl 4-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate?
ethyl 4-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate has a molecular weight of 580.65 g/mol, XLogP of 6.77, 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-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate is sourced from PubChem (CID 67435455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).