N-[(3S,4R)-3-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxo-1H-benzimidazole-5-carboxamide

C23H24F5N5O3 — CID 170631295

IUPACN-[(3S,4R)-3-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxo-1H-benzimidazole-5-carboxamide
SMILESCC(C)(O)CN1CC[C@@H](NC(=O)c2ccc3[nH]c(=O)n(-c4ncc(C(F)(F)F)cc4F)c3c2)[C@@H](F)C1
InChIInChI=1S/C23H24F5N5O3/c1-22(2,36)11-32-6-5-16(15(25)10-32)30-20(34)12-3-4-17-18(7-12)33(21(35)31-17)19-14(24)8-13(9-29-19)23(26,27)28/h3-4,7-9,15-16,36H,5-6,10-11H2,1-2H3,(H,30,34)(H,31,35)/t15-,16+/m0/s1
InChIKeyMEJRWQSSNDWLAG-JKSUJKDBSA-N
MW513.47 g/mol
LogP2.78
Rot. Bonds5

About N-[(3S,4R)-3-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxo-1H-benzimidazole-5-carboxamide

N-[(3S,4R)-3-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxo-1H-benzimidazole-5-carboxamide (PubChem CID 170631295) has the molecular formula C23H24F5N5O3 and a molecular weight of 513.47 g/mol. Its IUPAC name is N-[(3S,4R)-3-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxo-1H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxo-1H-benzimidazole-5-carboxamide
PubChem CID170631295
Molecular FormulaC23H24F5N5O3
Molecular Weight513.47 g/mol
Exact Mass513.18
IUPAC NameN-[(3S,4R)-3-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxo-1H-benzimidazole-5-carboxamide
SMILESCC(C)(O)CN1CC[C@@H](NC(=O)c2ccc3[nH]c(=O)n(-c4ncc(C(F)(F)F)cc4F)c3c2)[C@@H](F)C1
InChIInChI=1S/C23H24F5N5O3/c1-22(2,36)11-32-6-5-16(15(25)10-32)30-20(34)12-3-4-17-18(7-12)33(21(35)31-17)19-14(24)8-13(9-29-19)23(26,27)28/h3-4,7-9,15-16,36H,5-6,10-11H2,1-2H3,(H,30,34)(H,31,35)/t15-,16+/m0/s1
InChIKeyMEJRWQSSNDWLAG-JKSUJKDBSA-N
XLogP2.78
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxo-1H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(3S,4R)-3-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxo-1H-benzimidazole-5-carboxamide (CID 170631295) is N-[(3S,4R)-3-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxo-1H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(3S,4R)-3-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxo-1H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(3S,4R)-3-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxo-1H-benzimidazole-5-carboxamide is CC(C)(O)CN1CC[C@@H](NC(=O)c2ccc3[nH]c(=O)n(-c4ncc(C(F)(F)F)cc4F)c3c2)[C@@H](F)C1.
What is the InChIKey of N-[(3S,4R)-3-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxo-1H-benzimidazole-5-carboxamide?
The InChIKey is MEJRWQSSNDWLAG-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H24F5N5O3/c1-22(2,36)11-32-6-5-16(15(25)10-32)30-20(34)12-3-4-17-18(7-12)33(21(35)31-17)19-14(24)8-13(9-29-19)23(26,27)28/h3-4,7-9,15-16,36H,5-6,10-11H2,1-2H3,(H,30,34)(H,31,35)/t15-,16+/m0/s1.
What are the key properties of N-[(3S,4R)-3-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxo-1H-benzimidazole-5-carboxamide?
N-[(3S,4R)-3-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxo-1H-benzimidazole-5-carboxamide has a molecular weight of 513.47 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxo-1H-benzimidazole-5-carboxamide is sourced from PubChem (CID 170631295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).