(2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

C26H21ClF7N9O4 — CID 155045861

IUPAC(2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C26H21ClF7N9O4/c27-14-5-3-13(4-6-14)20-39-42(11-19-36-12-43(38-19)21-16(25(29,30)31)2-1-7-35-21)23(45)41(20)10-18(26(32,33)34)37-22(44)17-8-15(28)9-40(17)24(46)47/h1-7,12,15,17-18H,8-11H2,(H,37,44)(H,46,47)/t15-,17+,18?/m1/s1
InChIKeyGJQHWCHWRKMMIC-OEQNEYKNSA-N
MW691.95 g/mol
LogP3.55
Rot. Bonds8

About (2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

(2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 155045861) has the molecular formula C26H21ClF7N9O4 and a molecular weight of 691.95 g/mol. Its IUPAC name is (2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID155045861
Molecular FormulaC26H21ClF7N9O4
Molecular Weight691.95 g/mol
Exact Mass691.13
IUPAC Name(2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C26H21ClF7N9O4/c27-14-5-3-13(4-6-14)20-39-42(11-19-36-12-43(38-19)21-16(25(29,30)31)2-1-7-35-21)23(45)41(20)10-18(26(32,33)34)37-22(44)17-8-15(28)9-40(17)24(46)47/h1-7,12,15,17-18H,8-11H2,(H,37,44)(H,46,47)/t15-,17+,18?/m1/s1
InChIKeyGJQHWCHWRKMMIC-OEQNEYKNSA-N
XLogP3.55
TPSA153.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.95
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 155045861) is (2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is O=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F)[C@@H]1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is GJQHWCHWRKMMIC-OEQNEYKNSA-N. The full InChI is InChI=1S/C26H21ClF7N9O4/c27-14-5-3-13(4-6-14)20-39-42(11-19-36-12-43(38-19)21-16(25(29,30)31)2-1-7-35-21)23(45)41(20)10-18(26(32,33)34)37-22(44)17-8-15(28)9-40(17)24(46)47/h1-7,12,15,17-18H,8-11H2,(H,37,44)(H,46,47)/t15-,17+,18?/m1/s1.
What are the key properties of (2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 691.95 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155045861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).