(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[4-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide

C26H26F5N5O2 — CID 165139516

IUPAC(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[4-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(F)(F)F)nn2)c2ccccc2)cc1F
InChIInChI=1S/C26H26F5N5O2/c1-15(2)19-9-8-17(10-20(19)28)24(16-6-4-3-5-7-16)32-25(38)21-11-18(27)12-36(21)23(37)14-35-13-22(33-34-35)26(29,30)31/h3-10,13,15,18,21,24H,11-12,14H2,1-2H3,(H,32,38)/t18-,21+,24+/m1/s1
InChIKeySPZQAIFEPSGIPV-ZHRMCQFGSA-N
MW535.52 g/mol
LogP4.40
Rot. Bonds7

About (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[4-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[4-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139516) has the molecular formula C26H26F5N5O2 and a molecular weight of 535.52 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[4-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[4-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide
PubChem CID165139516
Molecular FormulaC26H26F5N5O2
Molecular Weight535.52 g/mol
Exact Mass535.20
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[4-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(F)(F)F)nn2)c2ccccc2)cc1F
InChIInChI=1S/C26H26F5N5O2/c1-15(2)19-9-8-17(10-20(19)28)24(16-6-4-3-5-7-16)32-25(38)21-11-18(27)12-36(21)23(37)14-35-13-22(33-34-35)26(29,30)31/h3-10,13,15,18,21,24H,11-12,14H2,1-2H3,(H,32,38)/t18-,21+,24+/m1/s1
InChIKeySPZQAIFEPSGIPV-ZHRMCQFGSA-N
XLogP4.40
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[4-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[4-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[4-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide (CID 165139516) is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[4-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[4-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[4-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(F)(F)F)nn2)c2ccccc2)cc1F.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[4-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is SPZQAIFEPSGIPV-ZHRMCQFGSA-N. The full InChI is InChI=1S/C26H26F5N5O2/c1-15(2)19-9-8-17(10-20(19)28)24(16-6-4-3-5-7-16)32-25(38)21-11-18(27)12-36(21)23(37)14-35-13-22(33-34-35)26(29,30)31/h3-10,13,15,18,21,24H,11-12,14H2,1-2H3,(H,32,38)/t18-,21+,24+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[4-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[4-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 535.52 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[4-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).