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

C26H29F2N5O2 — CID 165138556

IUPAC(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cn(C)nn2)c2ccccc2)cc1F
InChIInChI=1S/C26H29F2N5O2/c1-16(2)21-10-9-18(11-22(21)28)25(17-7-5-4-6-8-17)29-26(35)23-12-19(27)14-33(23)24(34)13-20-15-32(3)31-30-20/h4-11,15-16,19,23,25H,12-14H2,1-3H3,(H,29,35)/t19-,23+,25+/m1/s1
InChIKeyCMHRTCAGTYDYMT-VPHKFGTKSA-N
MW481.55 g/mol
LogP3.46
Rot. Bonds7

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

(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165138556) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165138556
Molecular FormulaC26H29F2N5O2
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cn(C)nn2)c2ccccc2)cc1F
InChIInChI=1S/C26H29F2N5O2/c1-16(2)21-10-9-18(11-22(21)28)25(17-7-5-4-6-8-17)29-26(35)23-12-19(27)14-33(23)24(34)13-20-15-32(3)31-30-20/h4-11,15-16,19,23,25H,12-14H2,1-3H3,(H,29,35)/t19-,23+,25+/m1/s1
InChIKeyCMHRTCAGTYDYMT-VPHKFGTKSA-N
XLogP3.46
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(1-methyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (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) is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methyltriazol-4-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-(1-methyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cn(C)nn2)c2ccccc2)cc1F.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is CMHRTCAGTYDYMT-VPHKFGTKSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-16(2)21-10-9-18(11-22(21)28)25(17-7-5-4-6-8-17)29-26(35)23-12-19(27)14-33(23)24(34)13-20-15-32(3)31-30-20/h4-11,15-16,19,23,25H,12-14H2,1-3H3,(H,29,35)/t19-,23+,25+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 3.46, 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-(1-methyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).