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

C47H47F3N4O6 — CID 159835619

IUPACN-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)NC(CCO)c3ccc(C(F)(F)F)nc3)cc(C(=O)N3CCCC3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C28H28F3N3O3.C19H19NO3/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;1-13-4-6-14(7-5-13)15-10-16(12-17(11-15)19(22)23)18(21)20-8-2-3-9-20/h4-9,14-17,24,35H,2-3,10-13H2,1H3,(H,33,36);4-7,10-12H,2-3,8-9H2,1H3,(H,22,23)
InChIKeyNOAKTHXQQVJWCB-UHFFFAOYSA-N
MW820.91 g/mol
LogP8.76
Rot. Bonds10

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

N-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid (PubChem CID 159835619) has the molecular formula C47H47F3N4O6 and a molecular weight of 820.91 g/mol. Its IUPAC name is N-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid.

Molecular Properties

Compound NameN-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid
PubChem CID159835619
Molecular FormulaC47H47F3N4O6
Molecular Weight820.91 g/mol
Exact Mass820.34
IUPAC NameN-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)NC(CCO)c3ccc(C(F)(F)F)nc3)cc(C(=O)N3CCCC3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C28H28F3N3O3.C19H19NO3/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;1-13-4-6-14(7-5-13)15-10-16(12-17(11-15)19(22)23)18(21)20-8-2-3-9-20/h4-9,14-17,24,35H,2-3,10-13H2,1H3,(H,33,36);4-7,10-12H,2-3,8-9H2,1H3,(H,22,23)
InChIKeyNOAKTHXQQVJWCB-UHFFFAOYSA-N
XLogP8.76
TPSA140.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.91
LogP ≤ 58.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]-4-fluorobenzoic acid
CID 81689703
3-(hydroxymethyl)-N-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 9850843
N-[2-[(3S)-3-[[4-hydroxy-4-[5-[3-(hydroxymethyl)phenyl]pyridin-2-yl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11353861
3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]pyridin-3-yl]benzoic acid
CID 11353980
N-[2-[(3S)-3-[[4-hydroxy-4-[5-[2-(hydroxymethyl)phenyl]pyridin-2-yl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11387802
4-[[[4-[[2-Methyl-2-[5-(trifluoromethyl)-2-pyridinyl]propanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid
CID 21099729
N-[(1S)-1-[6-(difluoromethyl)pyridin-3-yl]-2-hydroxyethyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide
CID 44222883
N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide
CID 44222886
N-[2-[3-[[4-hydroxy-4-[5-[2-(hydroxymethyl)phenyl]pyridin-2-yl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57803279
N-[2-[3-[[4-hydroxy-4-[5-[3-(hydroxymethyl)phenyl]pyridin-2-yl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57803312
3-[6-[1-Hydroxy-4-[[1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]pyridin-3-yl]benzoic acid
CID 57803379
N-(3-Hydroxy-1-(6-(trifluoromethyl)pyridin-3-yl)propyl)-4'-methyl-5-(pyrrolidine-1-carbonyl)biphenyl-3-carboxamide
CID 58188189

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;3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid?
The IUPAC name of N-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid (CID 159835619) is N-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid.
What is the SMILES notation for N-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid?
The canonical SMILES for N-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid is Cc1ccc(-c2cc(C(=O)NC(CCO)c3ccc(C(F)(F)F)nc3)cc(C(=O)N3CCCC3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)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;3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid?
The InChIKey is NOAKTHXQQVJWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O3.C19H19NO3/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;1-13-4-6-14(7-5-13)15-10-16(12-17(11-15)19(22)23)18(21)20-8-2-3-9-20/h4-9,14-17,24,35H,2-3,10-13H2,1H3,(H,33,36);4-7,10-12H,2-3,8-9H2,1H3,(H,22,23).
What are the key properties of N-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid?
N-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid has a molecular weight of 820.91 g/mol, XLogP of 8.76, 10 rotatable bonds, 3 hydrogen bond donors, and 6 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;3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid is sourced from PubChem (CID 159835619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).