trans-(1S,2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C19H14ClF3N2O3 — CID 97079945

IUPACtrans-(1S,2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C1COc2cc(NC(=O)[C@H]3C[C@@H]3c3ccccc3C(F)(F)F)c(Cl)cc2N1
InChIInChI=1S/C19H14ClF3N2O3/c20-13-6-15-16(28-8-17(26)24-15)7-14(13)25-18(27)11-5-10(11)9-3-1-2-4-12(9)19(21,22)23/h1-4,6-7,10-11H,5,8H2,(H,24,26)(H,25,27)/t10-,11+/m1/s1
InChIKeyWJQCNJHBHMMHIG-MNOVXSKESA-N
MW410.78 g/mol
LogP4.43
Rot. Bonds3

About trans-(1S,2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

trans-(1S,2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 97079945) has the molecular formula C19H14ClF3N2O3 and a molecular weight of 410.78 g/mol. Its IUPAC name is trans-(1S,2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID97079945
Molecular FormulaC19H14ClF3N2O3
Molecular Weight410.78 g/mol
Exact Mass410.06
IUPAC Nametrans-(1S,2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C1COc2cc(NC(=O)[C@H]3C[C@@H]3c3ccccc3C(F)(F)F)c(Cl)cc2N1
InChIInChI=1S/C19H14ClF3N2O3/c20-13-6-15-16(28-8-17(26)24-15)7-14(13)25-18(27)11-5-10(11)9-3-1-2-4-12(9)19(21,22)23/h1-4,6-7,10-11H,5,8H2,(H,24,26)(H,25,27)/t10-,11+/m1/s1
InChIKeyWJQCNJHBHMMHIG-MNOVXSKESA-N
XLogP4.43
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.78
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-7-[[2-(trifluoromethyl)phenyl]methylamino]-4H-1,4-benzoxazin-3-one
CID 51114030
N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 71897401
cis-(1R,2S)-2-(2-methoxyphenyl)-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]cyclopropane-1-carboxamide
CID 96527899
(2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-2-carboxamide
CID 61179096
trans-(1R,2R)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 97184259
trans-(1S,2S)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 97184258
(E)-4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-4-oxobut-2-enoic acid
CID 60941243
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51114680
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 43705147
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)thiomorpholine-3-carboxamide
CID 82905988
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(methylamino)acetamide
CID 43705165
N-[3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 47029795

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 97079945) is trans-(1S,2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is O=C1COc2cc(NC(=O)[C@H]3C[C@@H]3c3ccccc3C(F)(F)F)c(Cl)cc2N1.
What is the InChIKey of trans-(1S,2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is WJQCNJHBHMMHIG-MNOVXSKESA-N. The full InChI is InChI=1S/C19H14ClF3N2O3/c20-13-6-15-16(28-8-17(26)24-15)7-14(13)25-18(27)11-5-10(11)9-3-1-2-4-12(9)19(21,22)23/h1-4,6-7,10-11H,5,8H2,(H,24,26)(H,25,27)/t10-,11+/m1/s1.
What are the key properties of trans-(1S,2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 410.78 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 97079945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).