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

C37H41F4N3O — CID 151565463

IUPAC2,3-bis[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide
SMILESNC(=O)c1cccc(CC2(c3ccc(C4CC4)nc3)CCC(F)(F)CC2)c1CC1(c2ccc(C3CC3)nc2)CCC(F)(F)CC1
InChIInChI=1S/C37H41F4N3O/c38-36(39)16-12-34(13-17-36,27-8-10-31(43-22-27)24-4-5-24)20-26-2-1-3-29(33(42)45)30(26)21-35(14-18-37(40,41)19-15-35)28-9-11-32(44-23-28)25-6-7-25/h1-3,8-11,22-25H,4-7,12-21H2,(H2,42,45)
InChIKeyQDILNRZJKDGZMR-UHFFFAOYSA-N
MW619.75 g/mol
LogP8.71
Rot. Bonds9

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

2,3-bis[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide (PubChem CID 151565463) has the molecular formula C37H41F4N3O and a molecular weight of 619.75 g/mol. Its IUPAC name is 2,3-bis[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name2,3-bis[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide
PubChem CID151565463
Molecular FormulaC37H41F4N3O
Molecular Weight619.75 g/mol
Exact Mass619.32
IUPAC Name2,3-bis[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide
SMILESNC(=O)c1cccc(CC2(c3ccc(C4CC4)nc3)CCC(F)(F)CC2)c1CC1(c2ccc(C3CC3)nc2)CCC(F)(F)CC1
InChIInChI=1S/C37H41F4N3O/c38-36(39)16-12-34(13-17-36,27-8-10-31(43-22-27)24-4-5-24)20-26-2-1-3-29(33(42)45)30(26)21-35(14-18-37(40,41)19-15-35)28-9-11-32(44-23-28)25-6-7-25/h1-3,8-11,22-25H,4-7,12-21H2,(H2,42,45)
InChIKeyQDILNRZJKDGZMR-UHFFFAOYSA-N
XLogP8.71
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.75
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide?
The IUPAC name of 2,3-bis[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide (CID 151565463) is 2,3-bis[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide.
What is the SMILES notation for 2,3-bis[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide?
The canonical SMILES for 2,3-bis[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide is NC(=O)c1cccc(CC2(c3ccc(C4CC4)nc3)CCC(F)(F)CC2)c1CC1(c2ccc(C3CC3)nc2)CCC(F)(F)CC1.
What is the InChIKey of 2,3-bis[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide?
The InChIKey is QDILNRZJKDGZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F4N3O/c38-36(39)16-12-34(13-17-36,27-8-10-31(43-22-27)24-4-5-24)20-26-2-1-3-29(33(42)45)30(26)21-35(14-18-37(40,41)19-15-35)28-9-11-32(44-23-28)25-6-7-25/h1-3,8-11,22-25H,4-7,12-21H2,(H2,42,45).
What are the key properties of 2,3-bis[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide?
2,3-bis[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide has a molecular weight of 619.75 g/mol, XLogP of 8.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[1-(6-cyclopropyl-3-pyridinyl)-4,4-difluorocyclohexyl]methyl]benzamide is sourced from PubChem (CID 151565463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).