N-[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]oxane-4-carboxamide

C20H17Cl2F3N2O3 — CID 139512712

IUPACN-[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]oxane-4-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1Cl)c1cc(Cl)ccc1NC(=O)C1CCOCC1
InChIInChI=1S/C20H17Cl2F3N2O3/c21-13-2-4-16(26-18(28)11-5-7-30-8-6-11)14(10-13)19(29)27-17-3-1-12(9-15(17)22)20(23,24)25/h1-4,9-11H,5-8H2,(H,26,28)(H,27,29)
InChIKeySIKCZRDUTSAKTJ-UHFFFAOYSA-N
MW461.27 g/mol
LogP5.63
Rot. Bonds4

About N-[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]oxane-4-carboxamide

N-[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]oxane-4-carboxamide (PubChem CID 139512712) has the molecular formula C20H17Cl2F3N2O3 and a molecular weight of 461.27 g/mol. Its IUPAC name is N-[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]oxane-4-carboxamide
PubChem CID139512712
Molecular FormulaC20H17Cl2F3N2O3
Molecular Weight461.27 g/mol
Exact Mass460.06
IUPAC NameN-[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]oxane-4-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1Cl)c1cc(Cl)ccc1NC(=O)C1CCOCC1
InChIInChI=1S/C20H17Cl2F3N2O3/c21-13-2-4-16(26-18(28)11-5-7-30-8-6-11)14(10-13)19(29)27-17-3-1-12(9-15(17)22)20(23,24)25/h1-4,9-11H,5-8H2,(H,26,28)(H,27,29)
InChIKeySIKCZRDUTSAKTJ-UHFFFAOYSA-N
XLogP5.63
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.27
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(morpholin-4-ylsulfonylamino)benzamide
CID 139521363
2-(butanoylamino)-5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]benzamide
CID 139521347
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]oxolane-3-carboxamide
CID 115911377
tert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate
CID 87046246
N-[2-(2,4-dichloroanilino)-2-oxoethyl]oxane-4-carboxamide
CID 113001284
5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]sulfanylamino]benzamide
CID 167091376
N-[4-amino-2-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 62905996
4-[[1-[[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfamoyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid
CID 175725893
5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzamide
CID 150699502
N-(4-chloro-2-iodophenyl)oxolane-3-carboxamide
CID 103766842
2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60941371
N'-[2-nitro-4-(trifluoromethyl)phenyl]oxane-4-carbohydrazide
CID 51192645

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]oxane-4-carboxamide?
The IUPAC name of N-[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]oxane-4-carboxamide (CID 139512712) is N-[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]oxane-4-carboxamide.
What is the SMILES notation for N-[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]oxane-4-carboxamide?
The canonical SMILES for N-[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]oxane-4-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1Cl)c1cc(Cl)ccc1NC(=O)C1CCOCC1.
What is the InChIKey of N-[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]oxane-4-carboxamide?
The InChIKey is SIKCZRDUTSAKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3N2O3/c21-13-2-4-16(26-18(28)11-5-7-30-8-6-11)14(10-13)19(29)27-17-3-1-12(9-15(17)22)20(23,24)25/h1-4,9-11H,5-8H2,(H,26,28)(H,27,29).
What are the key properties of N-[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]oxane-4-carboxamide?
N-[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]oxane-4-carboxamide has a molecular weight of 461.27 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]oxane-4-carboxamide is sourced from PubChem (CID 139512712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).