N-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide

C28H28F3N3O3 — CID 58188189

IUPACN-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(CCO)c3ccc(C(F)(F)F)nc3)cc(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C28H28F3N3O3/c1-18-4-6-19(7-5-18)21-14-22(16-23(15-21)27(37)34-11-2-3-12-34)26(36)33-24(10-13-35)20-8-9-25(32-17-20)28(29,30)31/h4-9,14-17,24,35H,2-3,10-13H2,1H3,(H,33,36)
InChIKeyYBQKPLCXZVKHDW-UHFFFAOYSA-N
MW511.54 g/mol
LogP5.17
Rot. Bonds7

About N-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide

N-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide (PubChem CID 58188189) has the molecular formula C28H28F3N3O3 and a molecular weight of 511.54 g/mol. Its IUPAC name is N-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide
PubChem CID58188189
Molecular FormulaC28H28F3N3O3
Molecular Weight511.54 g/mol
Exact Mass511.21
IUPAC NameN-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(CCO)c3ccc(C(F)(F)F)nc3)cc(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C28H28F3N3O3/c1-18-4-6-19(7-5-18)21-14-22(16-23(15-21)27(37)34-11-2-3-12-34)26(36)33-24(10-13-35)20-8-9-25(32-17-20)28(29,30)31/h4-9,14-17,24,35H,2-3,10-13H2,1H3,(H,33,36)
InChIKeyYBQKPLCXZVKHDW-UHFFFAOYSA-N
XLogP5.17
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide?
The IUPAC name of N-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide (CID 58188189) is N-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide.
What is the SMILES notation for N-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide?
The canonical SMILES for N-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide is Cc1ccc(-c2cc(C(=O)NC(CCO)c3ccc(C(F)(F)F)nc3)cc(C(=O)N3CCCC3)c2)cc1.
What is the InChIKey of N-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide?
The InChIKey is YBQKPLCXZVKHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O3/c1-18-4-6-19(7-5-18)21-14-22(16-23(15-21)27(37)34-11-2-3-12-34)26(36)33-24(10-13-35)20-8-9-25(32-17-20)28(29,30)31/h4-9,14-17,24,35H,2-3,10-13H2,1H3,(H,33,36).
What are the key properties of N-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide?
N-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide has a molecular weight of 511.54 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide is sourced from PubChem (CID 58188189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).