N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C27H24F5N3O3 — CID 129271698

IUPACN-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc2c(cc1F)C[C@@](F)(CO)[C@@H]1COCCN21
InChIInChI=1S/C27H24F5N3O3/c1-15-2-3-18(34-25(37)16-4-5-33-23(9-16)27(30,31)32)10-19(15)20-11-22-17(8-21(20)28)12-26(29,14-36)24-13-38-7-6-35(22)24/h2-5,8-11,24,36H,6-7,12-14H2,1H3,(H,34,37)/t24-,26+/m0/s1
InChIKeyVPQKXJNZYDMBAU-AZGAKELHSA-N
MW533.50 g/mol
LogP4.93
Rot. Bonds4

About N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 129271698) has the molecular formula C27H24F5N3O3 and a molecular weight of 533.50 g/mol. Its IUPAC name is N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID129271698
Molecular FormulaC27H24F5N3O3
Molecular Weight533.50 g/mol
Exact Mass533.17
IUPAC NameN-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc2c(cc1F)C[C@@](F)(CO)[C@@H]1COCCN21
InChIInChI=1S/C27H24F5N3O3/c1-15-2-3-18(34-25(37)16-4-5-33-23(9-16)27(30,31)32)10-19(15)20-11-22-17(8-21(20)28)12-26(29,14-36)24-13-38-7-6-35(22)24/h2-5,8-11,24,36H,6-7,12-14H2,1H3,(H,34,37)/t24-,26+/m0/s1
InChIKeyVPQKXJNZYDMBAU-AZGAKELHSA-N
XLogP4.93
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 129271698) is N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc2c(cc1F)C[C@@](F)(CO)[C@@H]1COCCN21.
What is the InChIKey of N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is VPQKXJNZYDMBAU-AZGAKELHSA-N. The full InChI is InChI=1S/C27H24F5N3O3/c1-15-2-3-18(34-25(37)16-4-5-33-23(9-16)27(30,31)32)10-19(15)20-11-22-17(8-21(20)28)12-26(29,14-36)24-13-38-7-6-35(22)24/h2-5,8-11,24,36H,6-7,12-14H2,1H3,(H,34,37)/t24-,26+/m0/s1.
What are the key properties of N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 533.50 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129271698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).