N-[3-[(4aR,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;pyridine-4-carboxamide

C33H32F3N5O4 — CID 129248756

IUPACN-[3-[(4aR,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOC[C@H]1[C@@H](CO)C2.NC(=O)c1ccncc1
InChIInChI=1S/C27H26F3N3O3.C6H6N2O/c1-16-2-5-21(32-26(35)19-6-7-31-25(12-19)27(28,29)30)13-22(16)17-3-4-18-10-20(14-34)24-15-36-9-8-33(24)23(18)11-17;7-6(9)5-1-3-8-4-2-5/h2-7,11-13,20,24,34H,8-10,14-15H2,1H3,(H,32,35);1-4H,(H2,7,9)/t20-,24+;/m1./s1
InChIKeyFWNLUHZQWGWRQD-UFZJIDKFSA-N
MW619.64 g/mol
LogP4.88
Rot. Bonds5

About N-[3-[(4aR,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;pyridine-4-carboxamide

N-[3-[(4aR,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;pyridine-4-carboxamide (PubChem CID 129248756) has the molecular formula C33H32F3N5O4 and a molecular weight of 619.64 g/mol. Its IUPAC name is N-[3-[(4aR,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aR,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;pyridine-4-carboxamide
PubChem CID129248756
Molecular FormulaC33H32F3N5O4
Molecular Weight619.64 g/mol
Exact Mass619.24
IUPAC NameN-[3-[(4aR,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOC[C@H]1[C@@H](CO)C2.NC(=O)c1ccncc1
InChIInChI=1S/C27H26F3N3O3.C6H6N2O/c1-16-2-5-21(32-26(35)19-6-7-31-25(12-19)27(28,29)30)13-22(16)17-3-4-18-10-20(14-34)24-15-36-9-8-33(24)23(18)11-17;7-6(9)5-1-3-8-4-2-5/h2-7,11-13,20,24,34H,8-10,14-15H2,1H3,(H,32,35);1-4H,(H2,7,9)/t20-,24+;/m1./s1
InChIKeyFWNLUHZQWGWRQD-UFZJIDKFSA-N
XLogP4.88
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.64
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[(4aR,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;pyridine-4-carboxamide?
The IUPAC name of N-[3-[(4aR,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;pyridine-4-carboxamide (CID 129248756) is N-[3-[(4aR,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[(4aR,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;pyridine-4-carboxamide?
The canonical SMILES for N-[3-[(4aR,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOC[C@H]1[C@@H](CO)C2.NC(=O)c1ccncc1.
What is the InChIKey of N-[3-[(4aR,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;pyridine-4-carboxamide?
The InChIKey is FWNLUHZQWGWRQD-UFZJIDKFSA-N. The full InChI is InChI=1S/C27H26F3N3O3.C6H6N2O/c1-16-2-5-21(32-26(35)19-6-7-31-25(12-19)27(28,29)30)13-22(16)17-3-4-18-10-20(14-34)24-15-36-9-8-33(24)23(18)11-17;7-6(9)5-1-3-8-4-2-5/h2-7,11-13,20,24,34H,8-10,14-15H2,1H3,(H,32,35);1-4H,(H2,7,9)/t20-,24+;/m1./s1.
What are the key properties of N-[3-[(4aR,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;pyridine-4-carboxamide?
N-[3-[(4aR,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;pyridine-4-carboxamide has a molecular weight of 619.64 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;pyridine-4-carboxamide is sourced from PubChem (CID 129248756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).