(2S,4R)-N-[(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoro-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide

C25H26F3N5O2 — CID 165139646

IUPAC(2S,4R)-N-[(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoro-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1c(F)cc(C(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2ccnn2)c2ccccc2)cc1F
InChIInChI=1S/C25H26F3N5O2/c1-15(2)23-19(27)10-17(11-20(23)28)24(16-6-4-3-5-7-16)30-25(35)21-12-18(26)13-33(21)22(34)14-32-9-8-29-31-32/h3-11,15,18,21,24H,12-14H2,1-2H3,(H,30,35)/t18-,21+,24?/m1/s1
InChIKeyYGFROUPHCPRWFQ-BGNYOVEWSA-N
MW485.51 g/mol
LogP3.52
Rot. Bonds7

About (2S,4R)-N-[(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoro-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoro-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139646) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is (2S,4R)-N-[(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoro-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoro-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165139646
Molecular FormulaC25H26F3N5O2
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Name(2S,4R)-N-[(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoro-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1c(F)cc(C(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2ccnn2)c2ccccc2)cc1F
InChIInChI=1S/C25H26F3N5O2/c1-15(2)23-19(27)10-17(11-20(23)28)24(16-6-4-3-5-7-16)30-25(35)21-12-18(26)13-33(21)22(34)14-32-9-8-29-31-32/h3-11,15,18,21,24H,12-14H2,1-2H3,(H,30,35)/t18-,21+,24?/m1/s1
InChIKeyYGFROUPHCPRWFQ-BGNYOVEWSA-N
XLogP3.52
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-1-(2-imidazol-1-ylacetyl)-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139092
4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 165139598
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1,2,4-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138496
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2-methylpyrazol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139190
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxamide
CID 167188437
1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 165139067
1-(2-cyanoacetyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139942
(2S,4R)-4-fluoro-1-(2-methylsulfonylacetyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140492
(2S,4R)-1-[2-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 165140618
4-fluoro-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140476
1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 165140262
(2S,4R)-4-fluoro-1-[2-(3-oxomorpholin-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139894

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoro-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoro-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 165139646) is (2S,4R)-N-[(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoro-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoro-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoro-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is CC(C)c1c(F)cc(C(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2ccnn2)c2ccccc2)cc1F.
What is the InChIKey of (2S,4R)-N-[(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoro-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is YGFROUPHCPRWFQ-BGNYOVEWSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c1-15(2)23-19(27)10-17(11-20(23)28)24(16-6-4-3-5-7-16)30-25(35)21-12-18(26)13-33(21)22(34)14-32-9-8-29-31-32/h3-11,15,18,21,24H,12-14H2,1-2H3,(H,30,35)/t18-,21+,24?/m1/s1.
What are the key properties of (2S,4R)-N-[(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoro-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoro-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 485.51 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoro-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).