2-chloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C20H19ClF5N3O — CID 86716390

IUPAC2-chloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)C1CCC(F)(F)CC1)c1ccccc1Cl
InChIInChI=1S/C20H19ClF5N3O/c21-16-4-2-1-3-14(16)17(30)27-11-15(12-5-7-19(22,23)8-6-12)13-9-28-18(29-10-13)20(24,25)26/h1-4,9-10,12,15H,5-8,11H2,(H,27,30)
InChIKeyAKKNTLAHCTWLLO-UHFFFAOYSA-N
MW447.84 g/mol
LogP5.49
Rot. Bonds5

About 2-chloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

2-chloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 86716390) has the molecular formula C20H19ClF5N3O and a molecular weight of 447.84 g/mol. Its IUPAC name is 2-chloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
PubChem CID86716390
Molecular FormulaC20H19ClF5N3O
Molecular Weight447.84 g/mol
Exact Mass447.11
IUPAC Name2-chloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)C1CCC(F)(F)CC1)c1ccccc1Cl
InChIInChI=1S/C20H19ClF5N3O/c21-16-4-2-1-3-14(16)17(30)27-11-15(12-5-7-19(22,23)8-6-12)13-9-28-18(29-10-13)20(24,25)26/h1-4,9-10,12,15H,5-8,11H2,(H,27,30)
InChIKeyAKKNTLAHCTWLLO-UHFFFAOYSA-N
XLogP5.49
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.84
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[(2R)-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-fluorobenzamide
CID 121224984
2,3-dichloro-N-[2-(oxan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 86716370
2-chloro-N-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]benzamide
CID 86716285
N-[1,1-dichloro-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 142797562
5-[1-(4,4-difluorocyclohexyl)ethyl]-2-(trifluoromethyl)pyrimidine
CID 141403683
2-chloro-N-[2-[2-(difluoromethyl)pyrimidin-5-yl]-2-(4,4-dimethylpiperidin-1-yl)ethyl]benzamide
CID 144603725
2-chloro-N-[3-cyclopropyl-2-[4-(trifluoromethyl)-2H-pyrimidin-1-yl]propyl]benzamide
CID 86716418
2-chloro-N-[2-[2-(difluoromethyl)pyrimidin-5-yl]-3-[1-(fluoromethyl)cyclopropyl]propyl]benzamide
CID 148868144
2-chloro-N-[2-(4-fluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylbenzamide
CID 163609289
N-[(2S)-2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-morpholin-4-ylquinoline-5-carboxamide;sulfane
CID 159795838
2-chloro-N-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-6-fluorobenzamide
CID 86716319
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide
CID 76709189

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 86716390) is 2-chloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is O=C(NCC(c1cnc(C(F)(F)F)nc1)C1CCC(F)(F)CC1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is AKKNTLAHCTWLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF5N3O/c21-16-4-2-1-3-14(16)17(30)27-11-15(12-5-7-19(22,23)8-6-12)13-9-28-18(29-10-13)20(24,25)26/h1-4,9-10,12,15H,5-8,11H2,(H,27,30).
What are the key properties of 2-chloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
2-chloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 447.84 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 86716390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).