N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3,4-difluorobenzamide

C22H23ClF2N4O2 — CID 44573120

IUPACN-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3,4-difluorobenzamide
SMILESC[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H23ClF2N4O2/c1-13(26-21(30)14-2-4-17(24)18(25)10-14)12-28-8-6-16(7-9-28)29-20-5-3-15(23)11-19(20)27-22(29)31/h2-5,10-11,13,16H,6-9,12H2,1H3,(H,26,30)(H,27,31)/t13-/m0/s1
InChIKeyGMZVJMYMLXBFRA-ZDUSSCGKSA-N
MW448.90 g/mol
LogP3.72
Rot. Bonds5

About N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3,4-difluorobenzamide

N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3,4-difluorobenzamide (PubChem CID 44573120) has the molecular formula C22H23ClF2N4O2 and a molecular weight of 448.90 g/mol. Its IUPAC name is N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3,4-difluorobenzamide
PubChem CID44573120
Molecular FormulaC22H23ClF2N4O2
Molecular Weight448.90 g/mol
Exact Mass448.15
IUPAC NameN-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3,4-difluorobenzamide
SMILESC[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H23ClF2N4O2/c1-13(26-21(30)14-2-4-17(24)18(25)10-14)12-28-8-6-16(7-9-28)29-20-5-3-15(23)11-19(20)27-22(29)31/h2-5,10-11,13,16H,6-9,12H2,1H3,(H,26,30)(H,27,31)/t13-/m0/s1
InChIKeyGMZVJMYMLXBFRA-ZDUSSCGKSA-N
XLogP3.72
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3,4-difluorobenzamide?
The IUPAC name of N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3,4-difluorobenzamide (CID 44573120) is N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3,4-difluorobenzamide is C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3,4-difluorobenzamide?
The InChIKey is GMZVJMYMLXBFRA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23ClF2N4O2/c1-13(26-21(30)14-2-4-17(24)18(25)10-14)12-28-8-6-16(7-9-28)29-20-5-3-15(23)11-19(20)27-22(29)31/h2-5,10-11,13,16H,6-9,12H2,1H3,(H,26,30)(H,27,31)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3,4-difluorobenzamide?
N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3,4-difluorobenzamide has a molecular weight of 448.90 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 44573120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).