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

C25H25F3N4O4 — CID 164514265

IUPACN-[(1S)-1-cyclopentyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C(F)(F)F)cc[n+]([O-])c2C)cc1)C1CCCC1
InChIInChI=1S/C25H25F3N4O4/c1-14-19(13-36-31-14)23(33)30-22(17-5-3-4-6-17)24(34)29-18-9-7-16(8-10-18)21-15(2)32(35)12-11-20(21)25(26,27)28/h7-13,17,22H,3-6H2,1-2H3,(H,29,34)(H,30,33)/t22-/m0/s1
InChIKeyZLIFCJKEUWLFKR-QFIPXVFZSA-N
MW502.49 g/mol
LogP4.54
Rot. Bonds6

About N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-3-methyl-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-methyl-1,2-oxazole-4-carboxamide (PubChem CID 164514265) has the molecular formula C25H25F3N4O4 and a molecular weight of 502.49 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-methyl-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-methyl-1,2-oxazole-4-carboxamide
PubChem CID164514265
Molecular FormulaC25H25F3N4O4
Molecular Weight502.49 g/mol
Exact Mass502.18
IUPAC NameN-[(1S)-1-cyclopentyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C(F)(F)F)cc[n+]([O-])c2C)cc1)C1CCCC1
InChIInChI=1S/C25H25F3N4O4/c1-14-19(13-36-31-14)23(33)30-22(17-5-3-4-6-17)24(34)29-18-9-7-16(8-10-18)21-15(2)32(35)12-11-20(21)25(26,27)28/h7-13,17,22H,3-6H2,1-2H3,(H,29,34)(H,30,33)/t22-/m0/s1
InChIKeyZLIFCJKEUWLFKR-QFIPXVFZSA-N
XLogP4.54
TPSA111.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.54
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'}

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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-methyl-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-methyl-1,2-oxazole-4-carboxamide (CID 164514265) is N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-3-methyl-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-methyl-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-methyl-1,2-oxazole-4-carboxamide is Cc1nocc1C(=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-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is ZLIFCJKEUWLFKR-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25F3N4O4/c1-14-19(13-36-31-14)23(33)30-22(17-5-3-4-6-17)24(34)29-18-9-7-16(8-10-18)21-15(2)32(35)12-11-20(21)25(26,27)28/h7-13,17,22H,3-6H2,1-2H3,(H,29,34)(H,30,33)/t22-/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-methyl-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-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 502.49 g/mol, XLogP of 4.54, 6 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-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 164514265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).