N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(difluoromethyl)piperidine-1-carboxamide

C19H22F6N4O2 — CID 90372860

IUPACN-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(difluoromethyl)piperidine-1-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)N3CCC(C(F)F)CC3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C19H22F6N4O2/c1-18(9-14(19(23,24)25)31-16(26)28-18)12-8-11(2-3-13(12)20)27-17(30)29-6-4-10(5-7-29)15(21)22/h2-3,8,10,14-15H,4-7,9H2,1H3,(H2,26,28)(H,27,30)/t14-,18-/m0/s1
InChIKeyVXTHXAFTWHFRJL-KSSFIOAISA-N
MW452.40 g/mol
LogP4.22
Rot. Bonds3

About N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(difluoromethyl)piperidine-1-carboxamide

N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(difluoromethyl)piperidine-1-carboxamide (PubChem CID 90372860) has the molecular formula C19H22F6N4O2 and a molecular weight of 452.40 g/mol. Its IUPAC name is N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(difluoromethyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(difluoromethyl)piperidine-1-carboxamide
PubChem CID90372860
Molecular FormulaC19H22F6N4O2
Molecular Weight452.40 g/mol
Exact Mass452.16
IUPAC NameN-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(difluoromethyl)piperidine-1-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)N3CCC(C(F)F)CC3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C19H22F6N4O2/c1-18(9-14(19(23,24)25)31-16(26)28-18)12-8-11(2-3-13(12)20)27-17(30)29-6-4-10(5-7-29)15(21)22/h2-3,8,10,14-15H,4-7,9H2,1H3,(H2,26,28)(H,27,30)/t14-,18-/m0/s1
InChIKeyVXTHXAFTWHFRJL-KSSFIOAISA-N
XLogP4.22
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(difluoromethyl)piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(difluoromethyl)piperidine-1-carboxamide?
The IUPAC name of N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(difluoromethyl)piperidine-1-carboxamide (CID 90372860) is N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(difluoromethyl)piperidine-1-carboxamide.
What is the SMILES notation for N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(difluoromethyl)piperidine-1-carboxamide?
The canonical SMILES for N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(difluoromethyl)piperidine-1-carboxamide is C[C@@]1(c2cc(NC(=O)N3CCC(C(F)F)CC3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1.
What is the InChIKey of N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(difluoromethyl)piperidine-1-carboxamide?
The InChIKey is VXTHXAFTWHFRJL-KSSFIOAISA-N. The full InChI is InChI=1S/C19H22F6N4O2/c1-18(9-14(19(23,24)25)31-16(26)28-18)12-8-11(2-3-13(12)20)27-17(30)29-6-4-10(5-7-29)15(21)22/h2-3,8,10,14-15H,4-7,9H2,1H3,(H2,26,28)(H,27,30)/t14-,18-/m0/s1.
What are the key properties of N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(difluoromethyl)piperidine-1-carboxamide?
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(difluoromethyl)piperidine-1-carboxamide has a molecular weight of 452.40 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(difluoromethyl)piperidine-1-carboxamide is sourced from PubChem (CID 90372860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).