(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide

C25H27F3N4O — CID 110076081

IUPAC(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)n1ccc(C2C[C@@H](C(=O)Nc3ccccc3)N[C@H]2c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C25H27F3N4O/c1-24(2,3)32-14-13-20(31-32)19-15-21(23(33)29-18-7-5-4-6-8-18)30-22(19)16-9-11-17(12-10-16)25(26,27)28/h4-14,19,21-22,30H,15H2,1-3H3,(H,29,33)/t19?,21-,22-/m0/s1
InChIKeyXQDRXTONZHNZNY-GFUWAVFVSA-N
MW456.51 g/mol
LogP5.48
Rot. Bonds4

About (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide

(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 110076081) has the molecular formula C25H27F3N4O and a molecular weight of 456.51 g/mol. Its IUPAC name is (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID110076081
Molecular FormulaC25H27F3N4O
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Name(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)n1ccc(C2C[C@@H](C(=O)Nc3ccccc3)N[C@H]2c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C25H27F3N4O/c1-24(2,3)32-14-13-20(31-32)19-15-21(23(33)29-18-7-5-4-6-8-18)30-22(19)16-9-11-17(12-10-16)25(26,27)28/h4-14,19,21-22,30H,15H2,1-3H3,(H,29,33)/t19?,21-,22-/m0/s1
InChIKeyXQDRXTONZHNZNY-GFUWAVFVSA-N
XLogP5.48
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (CID 110076081) is (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is CC(C)(C)n1ccc(C2C[C@@H](C(=O)Nc3ccccc3)N[C@H]2c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is XQDRXTONZHNZNY-GFUWAVFVSA-N. The full InChI is InChI=1S/C25H27F3N4O/c1-24(2,3)32-14-13-20(31-32)19-15-21(23(33)29-18-7-5-4-6-8-18)30-22(19)16-9-11-17(12-10-16)25(26,27)28/h4-14,19,21-22,30H,15H2,1-3H3,(H,29,33)/t19?,21-,22-/m0/s1.
What are the key properties of (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 456.51 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 110076081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).