N-(2-methylphenyl)-4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzamide

C36H31F3N4O4 — CID 58428878

IUPACN-(2-methylphenyl)-4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzamide
SMILESCc1ccccc1NC(=O)c1ccc(Oc2ccc(CC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cn2)cc1
InChIInChI=1S/C36H31F3N4O4/c1-23-7-5-6-10-29(23)41-34(45)27-12-14-28(15-13-27)46-31-16-11-24(22-40-31)21-30(44)32-33(36(37,38)39)42-35(47-32)43-19-17-26(18-20-43)25-8-3-2-4-9-25/h2-16,22,26H,17-21H2,1H3,(H,41,45)
InChIKeyZCZLMRWZHPQHES-UHFFFAOYSA-N
MW640.66 g/mol
LogP8.25
Rot. Bonds9

About N-(2-methylphenyl)-4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzamide

N-(2-methylphenyl)-4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzamide (PubChem CID 58428878) has the molecular formula C36H31F3N4O4 and a molecular weight of 640.66 g/mol. Its IUPAC name is N-(2-methylphenyl)-4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzamide
PubChem CID58428878
Molecular FormulaC36H31F3N4O4
Molecular Weight640.66 g/mol
Exact Mass640.23
IUPAC NameN-(2-methylphenyl)-4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzamide
SMILESCc1ccccc1NC(=O)c1ccc(Oc2ccc(CC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cn2)cc1
InChIInChI=1S/C36H31F3N4O4/c1-23-7-5-6-10-29(23)41-34(45)27-12-14-28(15-13-27)46-31-16-11-24(22-40-31)21-30(44)32-33(36(37,38)39)42-35(47-32)43-19-17-26(18-20-43)25-8-3-2-4-9-25/h2-16,22,26H,17-21H2,1H3,(H,41,45)
InChIKeyZCZLMRWZHPQHES-UHFFFAOYSA-N
XLogP8.25
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.66
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-phenyl-N-(6-(piperazin-1-yl)pyridin-3-yl)-4-(trifluoromethyl)oxazole-5-carboxamide
CID 44528432
N-(2-fluorophenyl)-4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
CID 52917770
[2-[[(2S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-3-(pyridin-2-ylamino)propan-2-yl]amino]phenyl]-phenylmethanone
CID 44425841
N-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 44528443
Ethyl 1-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate
CID 72545307
Ethyl 2-[1-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate
CID 72545308
Ethyl 4-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
CID 72545309
2-(4-fluorophenyl)-4-propyl-N-[(2R)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-1,3-oxazole-5-carboxamide
CID 16069006
2-(4-Fluorophenyl)-4-propyl-oxazole-5-carboxylic acid [1-methyl-2-(4-pyridin-2-yl-piperazin-1-yl)-ethyl]-amide
CID 46231661
N-(5-(4-cyanophenoxy)pyridin-2-yl)-6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)nicotinamide
CID 66710779
2-Phenyl-N-(6-(piperazin-1-yl)pyridin-3-yl)-4-(trifluoromethyl)oxazole-5-carboxamide HCl salt
CID 67409969
3-[5-(1,3-Benzoxazol-2-yl)-6-piperidin-1-yl-3-pyridinyl]aniline
CID 177660451

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzamide?
The IUPAC name of N-(2-methylphenyl)-4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzamide (CID 58428878) is N-(2-methylphenyl)-4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzamide.
What is the SMILES notation for N-(2-methylphenyl)-4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzamide?
The canonical SMILES for N-(2-methylphenyl)-4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzamide is Cc1ccccc1NC(=O)c1ccc(Oc2ccc(CC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cn2)cc1.
What is the InChIKey of N-(2-methylphenyl)-4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzamide?
The InChIKey is ZCZLMRWZHPQHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3N4O4/c1-23-7-5-6-10-29(23)41-34(45)27-12-14-28(15-13-27)46-31-16-11-24(22-40-31)21-30(44)32-33(36(37,38)39)42-35(47-32)43-19-17-26(18-20-43)25-8-3-2-4-9-25/h2-16,22,26H,17-21H2,1H3,(H,41,45).
What are the key properties of N-(2-methylphenyl)-4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzamide?
N-(2-methylphenyl)-4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzamide has a molecular weight of 640.66 g/mol, XLogP of 8.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzamide is sourced from PubChem (CID 58428878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).