2,3-dichloro-N-[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide

C22H22Cl2F2N2O — CID 86716275

IUPAC2,3-dichloro-N-[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide
SMILESO=C(NCC1(c2ccc(C3CC3)nc2)CCC(F)(F)CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C22H22Cl2F2N2O/c23-17-3-1-2-16(19(17)24)20(29)28-13-21(8-10-22(25,26)11-9-21)15-6-7-18(27-12-15)14-4-5-14/h1-3,6-7,12,14H,4-5,8-11,13H2,(H,28,29)
InChIKeyWCWNDEUFIGSKNU-UHFFFAOYSA-N
MW439.33 g/mol
LogP6.14
Rot. Bonds5

About 2,3-dichloro-N-[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide

2,3-dichloro-N-[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide (PubChem CID 86716275) has the molecular formula C22H22Cl2F2N2O and a molecular weight of 439.33 g/mol. Its IUPAC name is 2,3-dichloro-N-[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide
PubChem CID86716275
Molecular FormulaC22H22Cl2F2N2O
Molecular Weight439.33 g/mol
Exact Mass438.11
IUPAC Name2,3-dichloro-N-[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide
SMILESO=C(NCC1(c2ccc(C3CC3)nc2)CCC(F)(F)CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C22H22Cl2F2N2O/c23-17-3-1-2-16(19(17)24)20(29)28-13-21(8-10-22(25,26)11-9-21)15-6-7-18(27-12-15)14-4-5-14/h1-3,6-7,12,14H,4-5,8-11,13H2,(H,28,29)
InChIKeyWCWNDEUFIGSKNU-UHFFFAOYSA-N
XLogP6.14
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.33
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 11159021
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CID 9865384
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CID 668839
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CID 73673308
CID 73673308
CID 10024776
CID 10024776
CID 10835365
CID 10835365
CID 52942245
CID 52942245
CID 86716303
CID 86716303
CID 600291
CID 600291
CID 10364325
CID 10364325
CID 10669405
CID 10669405

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide?
The IUPAC name of 2,3-dichloro-N-[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide (CID 86716275) is 2,3-dichloro-N-[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide is O=C(NCC1(c2ccc(C3CC3)nc2)CCC(F)(F)CC1)c1cccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide?
The InChIKey is WCWNDEUFIGSKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F2N2O/c23-17-3-1-2-16(19(17)24)20(29)28-13-21(8-10-22(25,26)11-9-21)15-6-7-18(27-12-15)14-4-5-14/h1-3,6-7,12,14H,4-5,8-11,13H2,(H,28,29).
What are the key properties of 2,3-dichloro-N-[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide?
2,3-dichloro-N-[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide has a molecular weight of 439.33 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide is sourced from PubChem (CID 86716275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).