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

C29H33F4N5O5S2 — CID 176946114

IUPACN-[(3S,4S)-3-fluoro-1-(2-methoxyethyl)-4-sulfanylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
SMILESCOCCN1CC[C@@](S)(NC(=O)c2cc(C#CCNc3ccc(S(C)(=O)=O)cc3OC)cc3c2ncn3CC(F)(F)F)[C@@H](F)C1
InChIInChI=1S/C29H33F4N5O5S2/c1-42-12-11-37-10-8-28(44,25(30)16-37)36-27(39)21-13-19(14-23-26(21)35-18-38(23)17-29(31,32)33)5-4-9-34-22-7-6-20(45(3,40)41)15-24(22)43-2/h6-7,13-15,18,25,34,44H,8-12,16-17H2,1-3H3,(H,36,39)/t25-,28-/m0/s1
InChIKeyDZZVNKYJDRDQOY-LSYYVWMOSA-N
MW671.74 g/mol
LogP3.52
Rot. Bonds10

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

N-[(3S,4S)-3-fluoro-1-(2-methoxyethyl)-4-sulfanylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide (PubChem CID 176946114) has the molecular formula C29H33F4N5O5S2 and a molecular weight of 671.74 g/mol. Its IUPAC name is N-[(3S,4S)-3-fluoro-1-(2-methoxyethyl)-4-sulfanylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-3-fluoro-1-(2-methoxyethyl)-4-sulfanylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
PubChem CID176946114
Molecular FormulaC29H33F4N5O5S2
Molecular Weight671.74 g/mol
Exact Mass671.19
IUPAC NameN-[(3S,4S)-3-fluoro-1-(2-methoxyethyl)-4-sulfanylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
SMILESCOCCN1CC[C@@](S)(NC(=O)c2cc(C#CCNc3ccc(S(C)(=O)=O)cc3OC)cc3c2ncn3CC(F)(F)F)[C@@H](F)C1
InChIInChI=1S/C29H33F4N5O5S2/c1-42-12-11-37-10-8-28(44,25(30)16-37)36-27(39)21-13-19(14-23-26(21)35-18-38(23)17-29(31,32)33)5-4-9-34-22-7-6-20(45(3,40)41)15-24(22)43-2/h6-7,13-15,18,25,34,44H,8-12,16-17H2,1-3H3,(H,36,39)/t25-,28-/m0/s1
InChIKeyDZZVNKYJDRDQOY-LSYYVWMOSA-N
XLogP3.52
TPSA114.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.74
LogP ≤ 53.52
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 N-[(3S,4S)-3-fluoro-1-(2-methoxyethyl)-4-sulfanylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide?
The IUPAC name of N-[(3S,4S)-3-fluoro-1-(2-methoxyethyl)-4-sulfanylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide (CID 176946114) is N-[(3S,4S)-3-fluoro-1-(2-methoxyethyl)-4-sulfanylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide.
What is the SMILES notation for N-[(3S,4S)-3-fluoro-1-(2-methoxyethyl)-4-sulfanylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide?
The canonical SMILES for N-[(3S,4S)-3-fluoro-1-(2-methoxyethyl)-4-sulfanylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide is COCCN1CC[C@@](S)(NC(=O)c2cc(C#CCNc3ccc(S(C)(=O)=O)cc3OC)cc3c2ncn3CC(F)(F)F)[C@@H](F)C1.
What is the InChIKey of N-[(3S,4S)-3-fluoro-1-(2-methoxyethyl)-4-sulfanylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide?
The InChIKey is DZZVNKYJDRDQOY-LSYYVWMOSA-N. The full InChI is InChI=1S/C29H33F4N5O5S2/c1-42-12-11-37-10-8-28(44,25(30)16-37)36-27(39)21-13-19(14-23-26(21)35-18-38(23)17-29(31,32)33)5-4-9-34-22-7-6-20(45(3,40)41)15-24(22)43-2/h6-7,13-15,18,25,34,44H,8-12,16-17H2,1-3H3,(H,36,39)/t25-,28-/m0/s1.
What are the key properties of N-[(3S,4S)-3-fluoro-1-(2-methoxyethyl)-4-sulfanylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide?
N-[(3S,4S)-3-fluoro-1-(2-methoxyethyl)-4-sulfanylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide has a molecular weight of 671.74 g/mol, XLogP of 3.52, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-3-fluoro-1-(2-methoxyethyl)-4-sulfanylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide is sourced from PubChem (CID 176946114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).