3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

C23H25F3N4O — CID 42513881

IUPAC3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CC[C@@H]1CCCN(Cc2nc3ccccc3[nH]2)C1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H25F3N4O/c24-23(25,26)17-8-10-18(11-9-17)27-22(31)12-7-16-4-3-13-30(14-16)15-21-28-19-5-1-2-6-20(19)29-21/h1-2,5-6,8-11,16H,3-4,7,12-15H2,(H,27,31)(H,28,29)/t16-/m0/s1
InChIKeyHXYMRPQZLDIWLM-INIZCTEOSA-N
MW430.47 g/mol
LogP5.21
Rot. Bonds6

About 3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 42513881) has the molecular formula C23H25F3N4O and a molecular weight of 430.47 g/mol. Its IUPAC name is 3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID42513881
Molecular FormulaC23H25F3N4O
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC Name3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CC[C@@H]1CCCN(Cc2nc3ccccc3[nH]2)C1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H25F3N4O/c24-23(25,26)17-8-10-18(11-9-17)27-22(31)12-7-16-4-3-13-30(14-16)15-21-28-19-5-1-2-6-20(19)29-21/h1-2,5-6,8-11,16H,3-4,7,12-15H2,(H,27,31)(H,28,29)/t16-/m0/s1
InChIKeyHXYMRPQZLDIWLM-INIZCTEOSA-N
XLogP5.21
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3R)-1-(pyrimidin-2-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 97279744
3-[(3R)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 97281937
3-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 45219731
3-[(3S)-1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 97284094
2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 46981222
3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 97271885
3-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42456464
3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 42594946
[(3R)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30853529
1-[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine
CID 61204225
N-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241392
3-[1-(2-pyrazol-1-ylacetyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 45215023

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide (CID 42513881) is 3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide is O=C(CC[C@@H]1CCCN(Cc2nc3ccccc3[nH]2)C1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is HXYMRPQZLDIWLM-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25F3N4O/c24-23(25,26)17-8-10-18(11-9-17)27-22(31)12-7-16-4-3-13-30(14-16)15-21-28-19-5-1-2-6-20(19)29-21/h1-2,5-6,8-11,16H,3-4,7,12-15H2,(H,27,31)(H,28,29)/t16-/m0/s1.
What are the key properties of 3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 430.47 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 42513881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).