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

C30H38F3N5O3 — CID 15947373

IUPAC(1-methylpiperidin-4-yl) 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCN1CCC(OC(=O)N2CCC(n3ncc(C(=O)N4CC[C@@H](c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)CC1
InChIInChI=1S/C30H38F3N5O3/c1-35-13-11-23(12-14-35)41-29(40)36-16-9-22(10-17-36)38-27(20-6-7-20)25(18-34-38)28(39)37-15-8-21(19-37)24-4-2-3-5-26(24)30(31,32)33/h2-5,18,20-23H,6-17,19H2,1H3/t21-/m1/s1
InChIKeyBLAMYVYGTVNFDY-OAQYLSRUSA-N
MW573.66 g/mol
LogP5.28
Rot. Bonds5

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

(1-methylpiperidin-4-yl) 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 15947373) has the molecular formula C30H38F3N5O3 and a molecular weight of 573.66 g/mol. Its IUPAC name is (1-methylpiperidin-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-methylpiperidin-4-yl) 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID15947373
Molecular FormulaC30H38F3N5O3
Molecular Weight573.66 g/mol
Exact Mass573.29
IUPAC Name(1-methylpiperidin-4-yl) 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCN1CCC(OC(=O)N2CCC(n3ncc(C(=O)N4CC[C@@H](c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)CC1
InChIInChI=1S/C30H38F3N5O3/c1-35-13-11-23(12-14-35)41-29(40)36-16-9-22(10-17-36)38-27(20-6-7-20)25(18-34-38)28(39)37-15-8-21(19-37)24-4-2-3-5-26(24)30(31,32)33/h2-5,18,20-23H,6-17,19H2,1H3/t21-/m1/s1
InChIKeyBLAMYVYGTVNFDY-OAQYLSRUSA-N
XLogP5.28
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.66
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-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-methylpiperidin-4-yl) 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 15947373) is (1-methylpiperidin-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-methylpiperidin-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-methylpiperidin-4-yl) 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate is CN1CCC(OC(=O)N2CCC(n3ncc(C(=O)N4CC[C@@H](c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is BLAMYVYGTVNFDY-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H38F3N5O3/c1-35-13-11-23(12-14-35)41-29(40)36-16-9-22(10-17-36)38-27(20-6-7-20)25(18-34-38)28(39)37-15-8-21(19-37)24-4-2-3-5-26(24)30(31,32)33/h2-5,18,20-23H,6-17,19H2,1H3/t21-/m1/s1.
What are the key properties of (1-methylpiperidin-4-yl) 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate?
(1-methylpiperidin-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 573.66 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-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 15947373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).