2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C20H18Cl2F5N3O — CID 86716392

IUPAC2,3-dichloro-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)c1cccc(Cl)c1Cl
InChIInChI=1S/C20H18Cl2F5N3O/c21-15-3-1-2-13(16(15)22)17(31)28-10-14(11-4-6-19(23,24)7-5-11)12-8-29-18(30-9-12)20(25,26)27/h1-3,8-9,11,14H,4-7,10H2,(H,28,31)
InChIKeyKMYKPPPJRDAZAH-UHFFFAOYSA-N
MW482.28 g/mol
LogP6.14
Rot. Bonds5

About 2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 86716392) has the molecular formula C20H18Cl2F5N3O and a molecular weight of 482.28 g/mol. Its IUPAC name is 2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
PubChem CID86716392
Molecular FormulaC20H18Cl2F5N3O
Molecular Weight482.28 g/mol
Exact Mass481.07
IUPAC Name2,3-dichloro-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)c1cccc(Cl)c1Cl
InChIInChI=1S/C20H18Cl2F5N3O/c21-15-3-1-2-13(16(15)22)17(31)28-10-14(11-4-6-19(23,24)7-5-11)12-8-29-18(30-9-12)20(25,26)27/h1-3,8-9,11,14H,4-7,10H2,(H,28,31)
InChIKeyKMYKPPPJRDAZAH-UHFFFAOYSA-N
XLogP6.14
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.28
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-Chloro-4-fluorophenyl)(4-fluoro-4-((((5-methyl-2-pyrimidinyl)methyl)amino)methyl)-1-piperidinyl)methanone
CID 11741361
(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[(5-methylpyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone
CID 60194087
(3-Chloro-4-fluorophenyl)-[4-[[[5-chloro-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 23625534
3,5-dichloro-N-(((cis)-4-(4-(dimethylamino)-5-methylpyrimidin-2-ylamino)cyclohexyl)methyl)benzamide
CID 45485063
(S)-2-chloro-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzamide
CID 46886506
2,3-dichloro-N-(2-(4,4-difluoropiperidin-1-yl)-2-(2-(trifluoromethyl)pyrimidin-5-yl)ethyl)benzamide
CID 73672456
2,3-Dichloro-N-[3-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]benzamide
CID 86716314
2,6-dichloro-N-(3-cyclopropyl-2-(2-(trifluoromethyl)pyrimidin-5-yl)propyl)benzamide
CID 86716346
2,3-dichloro-N-((4,4-difluoro-1-(2-(trifluoromethyl)pyrimidin-5-yl)cyclohexyl)methyl)benzamide
CID 86716350
2,3-dichloro-N-[2-(3-pyridinyl)-4-pyrimidinyl]benzenecarboxamide
CID 3758610
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[(pyrimidin-2-ylmethylamino)methyl]piperidin-1-yl]methanone
CID 23625379
(3-Chloro-4-fluorophenyl)-[4-[[[5-(difluoromethyl)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 23625381

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of 2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 86716392) is 2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for 2,3-dichloro-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)c1cccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is KMYKPPPJRDAZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F5N3O/c21-15-3-1-2-13(16(15)22)17(31)28-10-14(11-4-6-19(23,24)7-5-11)12-8-29-18(30-9-12)20(25,26)27/h1-3,8-9,11,14H,4-7,10H2,(H,28,31).
What are the key properties of 2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 482.28 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 86716392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).