3-(difluoromethyl)-N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-[(3S)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]benzamide

C25H27F3N4O3 — CID 126689243

IUPAC3-(difluoromethyl)-N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-[(3S)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]benzamide
SMILESCN1CCC[C@@H](c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)F)c2)n3C[C@](C)(F)CO)C1=O
InChIInChI=1S/C25H27F3N4O3/c1-25(28,14-33)13-32-20-9-8-15(18-7-4-10-31(2)23(18)35)12-19(20)29-24(32)30-22(34)17-6-3-5-16(11-17)21(26)27/h3,5-6,8-9,11-12,18,21,33H,4,7,10,13-14H2,1-2H3,(H,29,30,34)/t18-,25-/m0/s1
InChIKeyNSJLKHOBOALNIE-BVZFJXPGSA-N
MW488.51 g/mol
LogP4.28
Rot. Bonds7

About 3-(difluoromethyl)-N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-[(3S)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]benzamide

3-(difluoromethyl)-N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-[(3S)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]benzamide (PubChem CID 126689243) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-[(3S)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-[(3S)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]benzamide
PubChem CID126689243
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC Name3-(difluoromethyl)-N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-[(3S)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]benzamide
SMILESCN1CCC[C@@H](c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)F)c2)n3C[C@](C)(F)CO)C1=O
InChIInChI=1S/C25H27F3N4O3/c1-25(28,14-33)13-32-20-9-8-15(18-7-4-10-31(2)23(18)35)12-19(20)29-24(32)30-22(34)17-6-3-5-16(11-17)21(26)27/h3,5-6,8-9,11-12,18,21,33H,4,7,10,13-14H2,1-2H3,(H,29,30,34)/t18-,25-/m0/s1
InChIKeyNSJLKHOBOALNIE-BVZFJXPGSA-N
XLogP4.28
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-[(3S)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-[(3S)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]benzamide (CID 126689243) is 3-(difluoromethyl)-N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-[(3S)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-[(3S)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-[(3S)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]benzamide is CN1CCC[C@@H](c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)F)c2)n3C[C@](C)(F)CO)C1=O.
What is the InChIKey of 3-(difluoromethyl)-N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-[(3S)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]benzamide?
The InChIKey is NSJLKHOBOALNIE-BVZFJXPGSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c1-25(28,14-33)13-32-20-9-8-15(18-7-4-10-31(2)23(18)35)12-19(20)29-24(32)30-22(34)17-6-3-5-16(11-17)21(26)27/h3,5-6,8-9,11-12,18,21,33H,4,7,10,13-14H2,1-2H3,(H,29,30,34)/t18-,25-/m0/s1.
What are the key properties of 3-(difluoromethyl)-N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-[(3S)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]benzamide?
3-(difluoromethyl)-N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-[(3S)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]benzamide has a molecular weight of 488.51 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-[(3S)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126689243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).