N-[4-[[3-(cyanomethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide

C21H18F3N3O3 — CID 78886992

IUPACN-[4-[[3-(cyanomethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
SMILESN#CCc1cccc(C(=O)Nc2ccc(NC(=O)C3CCCO3)cc2C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O3/c22-21(23,24)16-12-15(26-20(29)18-5-2-10-30-18)6-7-17(16)27-19(28)14-4-1-3-13(11-14)8-9-25/h1,3-4,6-7,11-12,18H,2,5,8,10H2,(H,26,29)(H,27,28)
InChIKeyWSKBTOJJNTZMNJ-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.14
Rot. Bonds5

About N-[4-[[3-(cyanomethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide

N-[4-[[3-(cyanomethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide (PubChem CID 78886992) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is N-[4-[[3-(cyanomethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-(cyanomethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
PubChem CID78886992
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC NameN-[4-[[3-(cyanomethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
SMILESN#CCc1cccc(C(=O)Nc2ccc(NC(=O)C3CCCO3)cc2C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O3/c22-21(23,24)16-12-15(26-20(29)18-5-2-10-30-18)6-7-17(16)27-19(28)14-4-1-3-13(11-14)8-9-25/h1,3-4,6-7,11-12,18H,2,5,8,10H2,(H,26,29)(H,27,28)
InChIKeyWSKBTOJJNTZMNJ-UHFFFAOYSA-N
XLogP4.14
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[4-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 51958687
N-[4-[(4-chloro-3-nitrobenzoyl)amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55782239
N-[4-(3,3-diphenylpropanoylamino)-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55781955
N-[4-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 78886392
N-[4-[[3-(2-methylsulfanylimidazol-1-yl)benzoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55781928
N-[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 55782053
6-(dimethylamino)-N-[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 87001389
N-[4-[(2-chloro-5-nitrobenzoyl)amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55781980
N-[3-(benzylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 2971215
(2R)-N-[4-[(2-methylphenyl)methylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 99782579
(2S)-N-[3-[(4-iodophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 32800947
N-[3-[(4-cyanophenyl)methylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 134035566

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(cyanomethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[4-[[3-(cyanomethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide (CID 78886992) is N-[4-[[3-(cyanomethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[4-[[3-(cyanomethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[4-[[3-(cyanomethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide is N#CCc1cccc(C(=O)Nc2ccc(NC(=O)C3CCCO3)cc2C(F)(F)F)c1.
What is the InChIKey of N-[4-[[3-(cyanomethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide?
The InChIKey is WSKBTOJJNTZMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c22-21(23,24)16-12-15(26-20(29)18-5-2-10-30-18)6-7-17(16)27-19(28)14-4-1-3-13(11-14)8-9-25/h1,3-4,6-7,11-12,18H,2,5,8,10H2,(H,26,29)(H,27,28).
What are the key properties of N-[4-[[3-(cyanomethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide?
N-[4-[[3-(cyanomethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide has a molecular weight of 417.39 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(cyanomethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 78886992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).