tert-butyl N-[(3R,6R)-2-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxazin-5-yl]carbamate

C26H27F4N5O4 — CID 90098153

IUPACtert-butyl N-[(3R,6R)-2-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxazin-5-yl]carbamate
SMILESCc1cc(C#N)cnc1C(=O)Nc1ccc(F)c(C2O[C@@](C)(C(F)(F)F)C(NC(=O)OC(C)(C)C)=N[C@@H]2C)c1
InChIInChI=1S/C26H27F4N5O4/c1-13-9-15(11-31)12-32-19(13)21(36)34-16-7-8-18(27)17(10-16)20-14(2)33-22(25(6,38-20)26(28,29)30)35-23(37)39-24(3,4)5/h7-10,12,14,20H,1-6H3,(H,34,36)(H,33,35,37)/t14-,20?,25-/m1/s1
InChIKeyQNRWICXAXFFGTR-GKNJHEJMSA-N
MW549.53 g/mol
LogP5.36
Rot. Bonds3

About tert-butyl N-[(3R,6R)-2-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxazin-5-yl]carbamate

tert-butyl N-[(3R,6R)-2-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxazin-5-yl]carbamate (PubChem CID 90098153) has the molecular formula C26H27F4N5O4 and a molecular weight of 549.53 g/mol. Its IUPAC name is tert-butyl N-[(3R,6R)-2-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxazin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6R)-2-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxazin-5-yl]carbamate
PubChem CID90098153
Molecular FormulaC26H27F4N5O4
Molecular Weight549.53 g/mol
Exact Mass549.20
IUPAC Nametert-butyl N-[(3R,6R)-2-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxazin-5-yl]carbamate
SMILESCc1cc(C#N)cnc1C(=O)Nc1ccc(F)c(C2O[C@@](C)(C(F)(F)F)C(NC(=O)OC(C)(C)C)=N[C@@H]2C)c1
InChIInChI=1S/C26H27F4N5O4/c1-13-9-15(11-31)12-32-19(13)21(36)34-16-7-8-18(27)17(10-16)20-14(2)33-22(25(6,38-20)26(28,29)30)35-23(37)39-24(3,4)5/h7-10,12,14,20H,1-6H3,(H,34,36)(H,33,35,37)/t14-,20?,25-/m1/s1
InChIKeyQNRWICXAXFFGTR-GKNJHEJMSA-N
XLogP5.36
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.53
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(3R,6R)-2-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxazin-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6R)-2-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxazin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6R)-2-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxazin-5-yl]carbamate (CID 90098153) is tert-butyl N-[(3R,6R)-2-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxazin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6R)-2-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxazin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6R)-2-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxazin-5-yl]carbamate is Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c(C2O[C@@](C)(C(F)(F)F)C(NC(=O)OC(C)(C)C)=N[C@@H]2C)c1.
What is the InChIKey of tert-butyl N-[(3R,6R)-2-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxazin-5-yl]carbamate?
The InChIKey is QNRWICXAXFFGTR-GKNJHEJMSA-N. The full InChI is InChI=1S/C26H27F4N5O4/c1-13-9-15(11-31)12-32-19(13)21(36)34-16-7-8-18(27)17(10-16)20-14(2)33-22(25(6,38-20)26(28,29)30)35-23(37)39-24(3,4)5/h7-10,12,14,20H,1-6H3,(H,34,36)(H,33,35,37)/t14-,20?,25-/m1/s1.
What are the key properties of tert-butyl N-[(3R,6R)-2-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxazin-5-yl]carbamate?
tert-butyl N-[(3R,6R)-2-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxazin-5-yl]carbamate has a molecular weight of 549.53 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6R)-2-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxazin-5-yl]carbamate is sourced from PubChem (CID 90098153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).