benzyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate

C31H33F3N4O3 — CID 67434879

IUPACbenzyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1
InChIInChI=1S/C31H33F3N4O3/c32-31(33,34)27-9-5-4-8-25(27)23-12-15-37(19-23)29(39)26-18-35-38(28(26)22-10-11-22)24-13-16-36(17-14-24)30(40)41-20-21-6-2-1-3-7-21/h1-9,18,22-24H,10-17,19-20H2/t23-/m1/s1
InChIKeyHZLYHSSCVAIAAE-HSZRJFAPSA-N
MW566.62 g/mol
LogP6.38
Rot. Bonds6

About benzyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate

benzyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 67434879) has the molecular formula C31H33F3N4O3 and a molecular weight of 566.62 g/mol. Its IUPAC name is benzyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID67434879
Molecular FormulaC31H33F3N4O3
Molecular Weight566.62 g/mol
Exact Mass566.25
IUPAC Namebenzyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1
InChIInChI=1S/C31H33F3N4O3/c32-31(33,34)27-9-5-4-8-25(27)23-12-15-37(19-23)29(39)26-18-35-38(28(26)22-10-11-22)24-13-16-36(17-14-24)30(40)41-20-21-6-2-1-3-7-21/h1-9,18,22-24H,10-17,19-20H2/t23-/m1/s1
InChIKeyHZLYHSSCVAIAAE-HSZRJFAPSA-N
XLogP6.38
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[5-(2,5-Difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone
CID 10206114
[2-[[5-(3,5-Difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone
CID 10227708
[2-[[5-(2,3-Difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone
CID 10277553
[4-(4-Fluorophenyl)-1-methylpyrazol-3-yl]-[2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]methanone
CID 10298429
4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]piperidine-1-carboxamide
CID 15947151
4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]piperidine-1-carboxamide
CID 15947152
methyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 15947260
2-hydroxyethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 15947261
2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;hydrochloride
CID 15947262
2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 15947263
2-piperidin-1-ylethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;hydrochloride
CID 15947368
2-piperidin-1-ylethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 15947369

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 67434879) is benzyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1.
What is the InChIKey of benzyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is HZLYHSSCVAIAAE-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H33F3N4O3/c32-31(33,34)27-9-5-4-8-25(27)23-12-15-37(19-23)29(39)26-18-35-38(28(26)22-10-11-22)24-13-16-36(17-14-24)30(40)41-20-21-6-2-1-3-7-21/h1-9,18,22-24H,10-17,19-20H2/t23-/m1/s1.
What are the key properties of benzyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate?
benzyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 566.62 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67434879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).