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

C32H35F3N4O3 — CID 67435363

IUPACethyl 4-[4-[4-[2-cyclopropyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCC(n3cc(C(=O)N4CC(c5ccccc5C(F)(F)F)CC4C4CC4)cn3)CC2)cc1
InChIInChI=1S/C32H35F3N4O3/c1-2-42-31(41)22-9-11-25(12-10-22)37-15-13-26(14-16-37)39-20-24(18-36-39)30(40)38-19-23(17-29(38)21-7-8-21)27-5-3-4-6-28(27)32(33,34)35/h3-6,9-12,18,20-21,23,26,29H,2,7-8,13-17,19H2,1H3
InChIKeyIXXJKKBLZLTOSO-UHFFFAOYSA-N
MW580.65 g/mol
LogP6.33
Rot. Bonds7

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

ethyl 4-[4-[4-[2-cyclopropyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate (PubChem CID 67435363) has the molecular formula C32H35F3N4O3 and a molecular weight of 580.65 g/mol. Its IUPAC name is ethyl 4-[4-[4-[2-cyclopropyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[4-[2-cyclopropyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate
PubChem CID67435363
Molecular FormulaC32H35F3N4O3
Molecular Weight580.65 g/mol
Exact Mass580.27
IUPAC Nameethyl 4-[4-[4-[2-cyclopropyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCC(n3cc(C(=O)N4CC(c5ccccc5C(F)(F)F)CC4C4CC4)cn3)CC2)cc1
InChIInChI=1S/C32H35F3N4O3/c1-2-42-31(41)22-9-11-25(12-10-22)37-15-13-26(14-16-37)39-20-24(18-36-39)30(40)38-19-23(17-29(38)21-7-8-21)27-5-3-4-6-28(27)32(33,34)35/h3-6,9-12,18,20-21,23,26,29H,2,7-8,13-17,19H2,1H3
InChIKeyIXXJKKBLZLTOSO-UHFFFAOYSA-N
XLogP6.33
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 ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

Methyl 4-[3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]benzoate
CID 53587728
methyl 4-(N,1-dimethyl-3-(trifluoromethyl)-1h-pyrazole-4-carboxamido)benzoate
CID 129738128
ethyl 4-({[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1355988
ethyl 4-({[1-(2-cyanoethyl)-3-(4-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 2529475
Sodium;4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoate
CID 58838373
4-[4-[5-Cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoic acid
CID 58838374
3-[4-[5-Cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid
CID 58838381
Ethyl 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate
CID 58838388
4-[4-[5-Cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoic acid
CID 58838429
[5-Cyclopropyl-1-[1-[4-(hydroxymethyl)phenyl]piperidin-4-yl]pyrazol-4-yl]-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 58838442
Methyl 4-[5-propylsulfanyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzoate
CID 59516100
benzyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 67434879

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-[2-cyclopropyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[4-[2-cyclopropyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate (CID 67435363) is ethyl 4-[4-[4-[2-cyclopropyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[4-[2-cyclopropyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[4-[2-cyclopropyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCC(n3cc(C(=O)N4CC(c5ccccc5C(F)(F)F)CC4C4CC4)cn3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[4-[2-cyclopropyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate?
The InChIKey is IXXJKKBLZLTOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O3/c1-2-42-31(41)22-9-11-25(12-10-22)37-15-13-26(14-16-37)39-20-24(18-36-39)30(40)38-19-23(17-29(38)21-7-8-21)27-5-3-4-6-28(27)32(33,34)35/h3-6,9-12,18,20-21,23,26,29H,2,7-8,13-17,19H2,1H3.
What are the key properties of ethyl 4-[4-[4-[2-cyclopropyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate?
ethyl 4-[4-[4-[2-cyclopropyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate has a molecular weight of 580.65 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-[2-cyclopropyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate is sourced from PubChem (CID 67435363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).