(4S,5R)-4-(2-chlorophenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide

C19H15ClF3N3O2 — CID 2445241

IUPAC(4S,5R)-4-(2-chlorophenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@H](c2ccccc2Cl)[C@H]1C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H15ClF3N3O2/c1-10-15(16(26-18(28)24-10)11-6-2-4-8-13(11)20)17(27)25-14-9-5-3-7-12(14)19(21,22)23/h2-9,15-16H,1H2,(H,25,27)(H2,24,26,28)/t15-,16+/m0/s1
InChIKeySQVRKXMBTYQLPF-JKSUJKDBSA-N
MW409.80 g/mol
LogP4.48
Rot. Bonds3

About (4S,5R)-4-(2-chlorophenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide

(4S,5R)-4-(2-chlorophenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide (PubChem CID 2445241) has the molecular formula C19H15ClF3N3O2 and a molecular weight of 409.80 g/mol. Its IUPAC name is (4S,5R)-4-(2-chlorophenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(4S,5R)-4-(2-chlorophenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
PubChem CID2445241
Molecular FormulaC19H15ClF3N3O2
Molecular Weight409.80 g/mol
Exact Mass409.08
IUPAC Name(4S,5R)-4-(2-chlorophenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@H](c2ccccc2Cl)[C@H]1C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H15ClF3N3O2/c1-10-15(16(26-18(28)24-10)11-6-2-4-8-13(11)20)17(27)25-14-9-5-3-7-12(14)19(21,22)23/h2-9,15-16H,1H2,(H,25,27)(H2,24,26,28)/t15-,16+/m0/s1
InChIKeySQVRKXMBTYQLPF-JKSUJKDBSA-N
XLogP4.48
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(4R,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 2422962
(5S,6R)-4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 2430107
(5R,6R)-5-benzoyl-4-methylidene-6-[2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 2392565
(5R,6S)-N-(2-chlorophenyl)-4-methylidene-2-oxo-6-thiophen-3-yl-1,3-diazinane-5-carboxamide
CID 2423003
(5S,6R)-N,N-dimethyl-4-methylidene-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 2375857
5-(2-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]pyrazolidine-3-carboxamide
CID 75254792
(4R,5S)-N-(2-fluorophenyl)-4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2138732
(4S,5R)-4-(4-fluorophenyl)-6-methylidene-N-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2263309
(5R,6R)-4-methylidene-5-(morpholine-4-carbonyl)-6-[2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 2377275
(4R,5S)-4-(4-chloro-3-nitrophenyl)-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2138742
(4S,5S)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 2107737
(4R)-6-methyl-2-oxo-N,4-bis[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41132844

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(2-chlorophenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide?
The IUPAC name of (4S,5R)-4-(2-chlorophenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide (CID 2445241) is (4S,5R)-4-(2-chlorophenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (4S,5R)-4-(2-chlorophenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide?
The canonical SMILES for (4S,5R)-4-(2-chlorophenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide is C=C1NC(=O)N[C@H](c2ccccc2Cl)[C@H]1C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (4S,5R)-4-(2-chlorophenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide?
The InChIKey is SQVRKXMBTYQLPF-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2/c1-10-15(16(26-18(28)24-10)11-6-2-4-8-13(11)20)17(27)25-14-9-5-3-7-12(14)19(21,22)23/h2-9,15-16H,1H2,(H,25,27)(H2,24,26,28)/t15-,16+/m0/s1.
What are the key properties of (4S,5R)-4-(2-chlorophenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide?
(4S,5R)-4-(2-chlorophenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide has a molecular weight of 409.80 g/mol, XLogP of 4.48, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(2-chlorophenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2445241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).