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

C27H27F5N4O4 — CID 164514269

IUPACN-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-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)[C@H]1CCCC(F)(F)C1
InChIInChI=1S/C27H27F5N4O4/c1-3-21-19(14-40-35-21)24(37)34-23(17-5-4-11-26(28,29)13-17)25(38)33-18-8-6-16(7-9-18)22-15(2)36(39)12-10-20(22)27(30,31)32/h6-10,12,14,17,23H,3-5,11,13H2,1-2H3,(H,33,38)(H,34,37)/t17-,23-/m0/s1
InChIKeyAHMDJZHKYKUTLD-SBUREZEXSA-N
MW566.53 g/mol
LogP5.43
Rot. Bonds7

About N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-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-[(1S)-3,3-difluorocyclohexyl]-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 164514269) has the molecular formula C27H27F5N4O4 and a molecular weight of 566.53 g/mol. Its IUPAC name is N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-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-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
PubChem CID164514269
Molecular FormulaC27H27F5N4O4
Molecular Weight566.53 g/mol
Exact Mass566.20
IUPAC NameN-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-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)[C@H]1CCCC(F)(F)C1
InChIInChI=1S/C27H27F5N4O4/c1-3-21-19(14-40-35-21)24(37)34-23(17-5-4-11-26(28,29)13-17)25(38)33-18-8-6-16(7-9-18)22-15(2)36(39)12-10-20(22)27(30,31)32/h6-10,12,14,17,23H,3-5,11,13H2,1-2H3,(H,33,38)(H,34,37)/t17-,23-/m0/s1
InChIKeyAHMDJZHKYKUTLD-SBUREZEXSA-N
XLogP5.43
TPSA111.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.53
LogP ≤ 55.43
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-[(1S)-3,3-difluorocyclohexyl]-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-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide (CID 164514269) is N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-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-[(1S)-3,3-difluorocyclohexyl]-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-[(1S)-3,3-difluorocyclohexyl]-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)[C@H]1CCCC(F)(F)C1.
What is the InChIKey of N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-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 AHMDJZHKYKUTLD-SBUREZEXSA-N. The full InChI is InChI=1S/C27H27F5N4O4/c1-3-21-19(14-40-35-21)24(37)34-23(17-5-4-11-26(28,29)13-17)25(38)33-18-8-6-16(7-9-18)22-15(2)36(39)12-10-20(22)27(30,31)32/h6-10,12,14,17,23H,3-5,11,13H2,1-2H3,(H,33,38)(H,34,37)/t17-,23-/m0/s1.
What are the key properties of N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-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-[(1S)-3,3-difluorocyclohexyl]-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 566.53 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-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 164514269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).