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

C26H26F6N4O — CID 129458909

IUPAC(2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N,5-bis[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)N[C@H]2c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C26H26F6N4O/c1-24(2,3)36-11-10-20(35-36)19-14-21(23(37)33-18-9-5-8-17(13-18)26(30,31)32)34-22(19)15-6-4-7-16(12-15)25(27,28)29/h4-13,19,21-22,34H,14H2,1-3H3,(H,33,37)/t19-,21-,22-/m0/s1
InChIKeyVPMXTQQDACSDHJ-BVSLBCMMSA-N
MW524.51 g/mol
LogP6.50
Rot. Bonds4

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

(2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N,5-bis[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 129458909) has the molecular formula C26H26F6N4O and a molecular weight of 524.51 g/mol. Its IUPAC name is (2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N,5-bis[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N,5-bis[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID129458909
Molecular FormulaC26H26F6N4O
Molecular Weight524.51 g/mol
Exact Mass524.20
IUPAC Name(2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N,5-bis[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)N[C@H]2c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C26H26F6N4O/c1-24(2,3)36-11-10-20(35-36)19-14-21(23(37)33-18-9-5-8-17(13-18)26(30,31)32)34-22(19)15-6-4-7-16(12-15)25(27,28)29/h4-13,19,21-22,34H,14H2,1-3H3,(H,33,37)/t19-,21-,22-/m0/s1
InChIKeyVPMXTQQDACSDHJ-BVSLBCMMSA-N
XLogP6.50
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.51
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N,5-bis[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N,5-bis[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (CID 129458909) is (2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N,5-bis[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N,5-bis[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N,5-bis[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is CC(C)(C)n1ccc([C@@H]2C[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)N[C@H]2c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of (2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N,5-bis[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is VPMXTQQDACSDHJ-BVSLBCMMSA-N. The full InChI is InChI=1S/C26H26F6N4O/c1-24(2,3)36-11-10-20(35-36)19-14-21(23(37)33-18-9-5-8-17(13-18)26(30,31)32)34-22(19)15-6-4-7-16(12-15)25(27,28)29/h4-13,19,21-22,34H,14H2,1-3H3,(H,33,37)/t19-,21-,22-/m0/s1.
What are the key properties of (2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N,5-bis[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
(2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N,5-bis[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 524.51 g/mol, XLogP of 6.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N,5-bis[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 129458909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).