3-[[4-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoyl]amino]propanoic acid

C27H27F3N4O5 — CID 58428485

IUPAC3-[[4-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoyl]amino]propanoic acid
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(-c4ccc(C(=O)NCCC(=O)O)cc4)cc3)o2)C1
InChIInChI=1S/C27H27F3N4O5/c1-16-3-2-14-34(15-16)26-33-23(27(28,29)30)22(39-26)25(38)32-20-10-8-18(9-11-20)17-4-6-19(7-5-17)24(37)31-13-12-21(35)36/h4-11,16H,2-3,12-15H2,1H3,(H,31,37)(H,32,38)(H,35,36)
InChIKeyNXHXDOQPNZZIHB-UHFFFAOYSA-N
MW544.53 g/mol
LogP5.05
Rot. Bonds8

About 3-[[4-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoyl]amino]propanoic acid

3-[[4-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoyl]amino]propanoic acid (PubChem CID 58428485) has the molecular formula C27H27F3N4O5 and a molecular weight of 544.53 g/mol. Its IUPAC name is 3-[[4-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoyl]amino]propanoic acid
PubChem CID58428485
Molecular FormulaC27H27F3N4O5
Molecular Weight544.53 g/mol
Exact Mass544.19
IUPAC Name3-[[4-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoyl]amino]propanoic acid
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(-c4ccc(C(=O)NCCC(=O)O)cc4)cc3)o2)C1
InChIInChI=1S/C27H27F3N4O5/c1-16-3-2-14-34(15-16)26-33-23(27(28,29)30)22(39-26)25(38)32-20-10-8-18(9-11-20)17-4-6-19(7-5-17)24(37)31-13-12-21(35)36/h4-11,16H,2-3,12-15H2,1H3,(H,31,37)(H,32,38)(H,35,36)
InChIKeyNXHXDOQPNZZIHB-UHFFFAOYSA-N
XLogP5.05
TPSA124.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.53
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid
CID 46212567
2-(3-methylpiperidin-1-yl)-N-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46208787
N-[1-(2-methoxyethyl)indazol-5-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 57461809
methyl 4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoate
CID 67293567
2-[butyl-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]butyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 90834571
N-[1-[(2,6-dichlorophenyl)carbamoyl]indol-5-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 67391139
1-[3-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2,3-dihydroindol-1-yl]-3-oxopropyl]-3-phenylurea
CID 58429070
2-[5-[4-[2-(2-fluorophenyl)acetyl]phenyl]-2-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428892
N-[6-[2-[bis(4-fluorophenyl)methyl-ethylamino]ethyl-methylamino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 91360280
1-[6-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid
CID 58428547
2-(3-hydroxypiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 58428628
3-[[4-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoyl]amino]propanoic acid
CID 39182729

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoyl]amino]propanoic acid (CID 58428485) is 3-[[4-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoyl]amino]propanoic acid is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(-c4ccc(C(=O)NCCC(=O)O)cc4)cc3)o2)C1.
What is the InChIKey of 3-[[4-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoyl]amino]propanoic acid?
The InChIKey is NXHXDOQPNZZIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O5/c1-16-3-2-14-34(15-16)26-33-23(27(28,29)30)22(39-26)25(38)32-20-10-8-18(9-11-20)17-4-6-19(7-5-17)24(37)31-13-12-21(35)36/h4-11,16H,2-3,12-15H2,1H3,(H,31,37)(H,32,38)(H,35,36).
What are the key properties of 3-[[4-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoyl]amino]propanoic acid?
3-[[4-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 544.53 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58428485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).