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

C26H28F3N5O3 — CID 164514310

IUPACN-[(1S)-1-cyclohexyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3CCCCC3)cc2)c(C(F)(F)F)cc[n+]1[O-]
InChIInChI=1S/C26H28F3N5O3/c1-16-22(20(26(27,28)29)13-15-34(16)37)17-8-10-19(11-9-17)31-25(36)23(18-6-4-3-5-7-18)32-24(35)21-12-14-30-33(21)2/h8-15,18,23H,3-7H2,1-2H3,(H,31,36)(H,32,35)/t23-/m0/s1
InChIKeyFTQKPCBNIZFRFT-QHCPKHFHSA-N
MW515.54 g/mol
LogP4.37
Rot. Bonds6

About N-[(1S)-1-cyclohexyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-1-cyclohexyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 164514310) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID164514310
Molecular FormulaC26H28F3N5O3
Molecular Weight515.54 g/mol
Exact Mass515.21
IUPAC NameN-[(1S)-1-cyclohexyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3CCCCC3)cc2)c(C(F)(F)F)cc[n+]1[O-]
InChIInChI=1S/C26H28F3N5O3/c1-16-22(20(26(27,28)29)13-15-34(16)37)17-8-10-19(11-9-17)31-25(36)23(18-6-4-3-5-7-18)32-24(35)21-12-14-30-33(21)2/h8-15,18,23H,3-7H2,1-2H3,(H,31,36)(H,32,35)/t23-/m0/s1
InChIKeyFTQKPCBNIZFRFT-QHCPKHFHSA-N
XLogP4.37
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 54.37
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-cyclohexyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-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-cyclohexyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 164514310) is N-[(1S)-1-cyclohexyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3CCCCC3)cc2)c(C(F)(F)F)cc[n+]1[O-].
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is FTQKPCBNIZFRFT-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c1-16-22(20(26(27,28)29)13-15-34(16)37)17-8-10-19(11-9-17)31-25(36)23(18-6-4-3-5-7-18)32-24(35)21-12-14-30-33(21)2/h8-15,18,23H,3-7H2,1-2H3,(H,31,36)(H,32,35)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-1-cyclohexyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 515.54 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 164514310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).