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

C31H38F3N5O4 — CID 15947374

IUPAC(1-acetylpiperidin-4-yl) 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(=O)N1CCC(OC(=O)N2CCC(n3ncc(C(=O)N4CC[C@@H](c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)CC1
InChIInChI=1S/C31H38F3N5O4/c1-20(40)36-16-11-24(12-17-36)43-30(42)37-14-9-23(10-15-37)39-28(21-6-7-21)26(18-35-39)29(41)38-13-8-22(19-38)25-4-2-3-5-27(25)31(32,33)34/h2-5,18,21-24H,6-17,19H2,1H3/t22-/m1/s1
InChIKeyKDWQZXWEHNVFIZ-JOCHJYFZSA-N
MW601.67 g/mol
LogP5.19
Rot. Bonds5

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

(1-acetylpiperidin-4-yl) 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 15947374) has the molecular formula C31H38F3N5O4 and a molecular weight of 601.67 g/mol. Its IUPAC name is (1-acetylpiperidin-4-yl) 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-acetylpiperidin-4-yl) 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID15947374
Molecular FormulaC31H38F3N5O4
Molecular Weight601.67 g/mol
Exact Mass601.29
IUPAC Name(1-acetylpiperidin-4-yl) 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(=O)N1CCC(OC(=O)N2CCC(n3ncc(C(=O)N4CC[C@@H](c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)CC1
InChIInChI=1S/C31H38F3N5O4/c1-20(40)36-16-11-24(12-17-36)43-30(42)37-14-9-23(10-15-37)39-28(21-6-7-21)26(18-35-39)29(41)38-13-8-22(19-38)25-4-2-3-5-27(25)31(32,33)34/h2-5,18,21-24H,6-17,19H2,1H3/t22-/m1/s1
InChIKeyKDWQZXWEHNVFIZ-JOCHJYFZSA-N
XLogP5.19
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.67
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-acetylpiperidin-4-yl) 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of (1-acetylpiperidin-4-yl) 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 15947374) is (1-acetylpiperidin-4-yl) 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for (1-acetylpiperidin-4-yl) 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for (1-acetylpiperidin-4-yl) 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(=O)N1CCC(OC(=O)N2CCC(n3ncc(C(=O)N4CC[C@@H](c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)CC1.
What is the InChIKey of (1-acetylpiperidin-4-yl) 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is KDWQZXWEHNVFIZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H38F3N5O4/c1-20(40)36-16-11-24(12-17-36)43-30(42)37-14-9-23(10-15-37)39-28(21-6-7-21)26(18-35-39)29(41)38-13-8-22(19-38)25-4-2-3-5-27(25)31(32,33)34/h2-5,18,21-24H,6-17,19H2,1H3/t22-/m1/s1.
What are the key properties of (1-acetylpiperidin-4-yl) 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate?
(1-acetylpiperidin-4-yl) 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 601.67 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylpiperidin-4-yl) 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 15947374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).