N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide

C26H27F3N4O4 — CID 163275771

IUPACN-[(1S)-1-cyclopentyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
SMILESCCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C(F)(F)F)cc[n+]([O-])c2C)cc1)C1CCCC1
InChIInChI=1S/C26H27F3N4O4/c1-3-21-19(14-37-32-21)24(34)31-23(17-6-4-5-7-17)25(35)30-18-10-8-16(9-11-18)22-15(2)33(36)13-12-20(22)26(27,28)29/h8-14,17,23H,3-7H2,1-2H3,(H,30,35)(H,31,34)/t23-/m0/s1
InChIKeyFUFCNAAOWQFDJY-QHCPKHFHSA-N
MW516.52 g/mol
LogP4.79
Rot. Bonds7

About N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide

N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide (PubChem CID 163275771) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclopentyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
PubChem CID163275771
Molecular FormulaC26H27F3N4O4
Molecular Weight516.52 g/mol
Exact Mass516.20
IUPAC NameN-[(1S)-1-cyclopentyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
SMILESCCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C(F)(F)F)cc[n+]([O-])c2C)cc1)C1CCCC1
InChIInChI=1S/C26H27F3N4O4/c1-3-21-19(14-37-32-21)24(34)31-23(17-6-4-5-7-17)25(35)30-18-10-8-16(9-11-18)22-15(2)33(36)13-12-20(22)26(27,28)29/h8-14,17,23H,3-7H2,1-2H3,(H,30,35)(H,31,34)/t23-/m0/s1
InChIKeyFUFCNAAOWQFDJY-QHCPKHFHSA-N
XLogP4.79
TPSA111.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide (CID 163275771) is N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide is CCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C(F)(F)F)cc[n+]([O-])c2C)cc1)C1CCCC1.
What is the InChIKey of N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide?
The InChIKey is FUFCNAAOWQFDJY-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27F3N4O4/c1-3-21-19(14-37-32-21)24(34)31-23(17-6-4-5-7-17)25(35)30-18-10-8-16(9-11-18)22-15(2)33(36)13-12-20(22)26(27,28)29/h8-14,17,23H,3-7H2,1-2H3,(H,30,35)(H,31,34)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide?
N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide has a molecular weight of 516.52 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 163275771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).