6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methyl-1-(oxan-4-yl)-4-sulfanylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide

C32H37F4N5O5S2 — CID 176945936

IUPAC6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methyl-1-(oxan-4-yl)-4-sulfanylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
SMILESCOc1cc(S(C)(=O)=O)c(F)cc1NCC#Cc1cc(C(=O)N[C@]2(S)CCN(C3CCOCC3)C[C@@H]2C)c2ncn(CC(F)(F)F)c2c1
InChIInChI=1S/C32H37F4N5O5S2/c1-20-17-40(22-6-11-46-12-7-22)10-8-31(20,47)39-30(42)23-13-21(14-26-29(23)38-19-41(26)18-32(34,35)36)5-4-9-37-25-15-24(33)28(48(3,43)44)16-27(25)45-2/h13-16,19-20,22,37,47H,6-12,17-18H2,1-3H3,(H,39,42)/t20-,31-/m0/s1
InChIKeyXHYMUYMMXBGTDS-GEFUHLBYSA-N
MW711.80 g/mol
LogP4.49
Rot. Bonds8

About 6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methyl-1-(oxan-4-yl)-4-sulfanylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide

6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methyl-1-(oxan-4-yl)-4-sulfanylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide (PubChem CID 176945936) has the molecular formula C32H37F4N5O5S2 and a molecular weight of 711.80 g/mol. Its IUPAC name is 6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methyl-1-(oxan-4-yl)-4-sulfanylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methyl-1-(oxan-4-yl)-4-sulfanylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
PubChem CID176945936
Molecular FormulaC32H37F4N5O5S2
Molecular Weight711.80 g/mol
Exact Mass711.22
IUPAC Name6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methyl-1-(oxan-4-yl)-4-sulfanylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
SMILESCOc1cc(S(C)(=O)=O)c(F)cc1NCC#Cc1cc(C(=O)N[C@]2(S)CCN(C3CCOCC3)C[C@@H]2C)c2ncn(CC(F)(F)F)c2c1
InChIInChI=1S/C32H37F4N5O5S2/c1-20-17-40(22-6-11-46-12-7-22)10-8-31(20,47)39-30(42)23-13-21(14-26-29(23)38-19-41(26)18-32(34,35)36)5-4-9-37-25-15-24(33)28(48(3,43)44)16-27(25)45-2/h13-16,19-20,22,37,47H,6-12,17-18H2,1-3H3,(H,39,42)/t20-,31-/m0/s1
InChIKeyXHYMUYMMXBGTDS-GEFUHLBYSA-N
XLogP4.49
TPSA114.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.80
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methyl-1-(oxan-4-yl)-4-sulfanylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide?
The IUPAC name of 6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methyl-1-(oxan-4-yl)-4-sulfanylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide (CID 176945936) is 6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methyl-1-(oxan-4-yl)-4-sulfanylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide.
What is the SMILES notation for 6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methyl-1-(oxan-4-yl)-4-sulfanylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide?
The canonical SMILES for 6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methyl-1-(oxan-4-yl)-4-sulfanylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide is COc1cc(S(C)(=O)=O)c(F)cc1NCC#Cc1cc(C(=O)N[C@]2(S)CCN(C3CCOCC3)C[C@@H]2C)c2ncn(CC(F)(F)F)c2c1.
What is the InChIKey of 6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methyl-1-(oxan-4-yl)-4-sulfanylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide?
The InChIKey is XHYMUYMMXBGTDS-GEFUHLBYSA-N. The full InChI is InChI=1S/C32H37F4N5O5S2/c1-20-17-40(22-6-11-46-12-7-22)10-8-31(20,47)39-30(42)23-13-21(14-26-29(23)38-19-41(26)18-32(34,35)36)5-4-9-37-25-15-24(33)28(48(3,43)44)16-27(25)45-2/h13-16,19-20,22,37,47H,6-12,17-18H2,1-3H3,(H,39,42)/t20-,31-/m0/s1.
What are the key properties of 6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methyl-1-(oxan-4-yl)-4-sulfanylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide?
6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methyl-1-(oxan-4-yl)-4-sulfanylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide has a molecular weight of 711.80 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methyl-1-(oxan-4-yl)-4-sulfanylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide is sourced from PubChem (CID 176945936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).