(2S,4R)-N-[(S)-(4-tert-butyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide

C26H29F2N5O2 — CID 165138846

IUPAC(2S,4R)-N-[(S)-(4-tert-butyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cn[nH]n2)c2ccccc2)cc1F
InChIInChI=1S/C26H29F2N5O2/c1-26(2,3)20-10-9-17(11-21(20)28)24(16-7-5-4-6-8-16)30-25(35)22-12-18(27)15-33(22)23(34)13-19-14-29-32-31-19/h4-11,14,18,22,24H,12-13,15H2,1-3H3,(H,30,35)(H,29,31,32)/t18-,22+,24+/m1/s1
InChIKeyXIWFXUHBAXZTRE-OUOWLKGYSA-N
MW481.55 g/mol
LogP3.63
Rot. Bonds6

About (2S,4R)-N-[(S)-(4-tert-butyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(S)-(4-tert-butyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165138846) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-(4-tert-butyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(S)-(4-tert-butyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165138846
Molecular FormulaC26H29F2N5O2
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name(2S,4R)-N-[(S)-(4-tert-butyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cn[nH]n2)c2ccccc2)cc1F
InChIInChI=1S/C26H29F2N5O2/c1-26(2,3)20-10-9-17(11-21(20)28)24(16-7-5-4-6-8-16)30-25(35)22-12-18(27)15-33(22)23(34)13-19-14-29-32-31-19/h4-11,14,18,22,24H,12-13,15H2,1-3H3,(H,30,35)(H,29,31,32)/t18-,22+,24+/m1/s1
InChIKeyXIWFXUHBAXZTRE-OUOWLKGYSA-N
XLogP3.63
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-4-fluoro-N-[(S)-phenyl[4-(propan-2-yl)phenyl]methyl]-1-[2-(1H-1,2,3-triazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139769
(2S,3S,5S)-2,5-dimethyl-1-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 155277160
(2S,4R)-4-fluoro-N-[(4-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138325
(5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-[2-(2H-triazol-4-yl)acetyl]-4-azaspiro[2.4]heptane-5-carboxamide
CID 165138345
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138530
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138556
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138612
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide
CID 165138689
(2S,4R)-1-[2-[5-(acetamidomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138874
(2S,4R)-1-[2-[5-(aminomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138977
(2S,4R,5S)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-5-methyl-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139015
(2S,4R)-4-fluoro-N-[(3-fluoro-5-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139102

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(S)-(4-tert-butyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(S)-(4-tert-butyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide (CID 165138846) is (2S,4R)-N-[(S)-(4-tert-butyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(S)-(4-tert-butyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(S)-(4-tert-butyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide is CC(C)(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cn[nH]n2)c2ccccc2)cc1F.
What is the InChIKey of (2S,4R)-N-[(S)-(4-tert-butyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is XIWFXUHBAXZTRE-OUOWLKGYSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-26(2,3)20-10-9-17(11-21(20)28)24(16-7-5-4-6-8-16)30-25(35)22-12-18(27)15-33(22)23(34)13-19-14-29-32-31-19/h4-11,14,18,22,24H,12-13,15H2,1-3H3,(H,30,35)(H,29,31,32)/t18-,22+,24+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-(4-tert-butyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-(4-tert-butyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(S)-(4-tert-butyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).