2-chloro-N-[[1-[2-(difluoromethyl)pyrimidin-5-yl]-4,4-dimethylcyclohexyl]methyl]-3-methoxybenzamide

C22H26ClF2N3O2 — CID 144603642

IUPAC2-chloro-N-[[1-[2-(difluoromethyl)pyrimidin-5-yl]-4,4-dimethylcyclohexyl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCC2(c3cnc(C(F)F)nc3)CCC(C)(C)CC2)c1Cl
InChIInChI=1S/C22H26ClF2N3O2/c1-21(2)7-9-22(10-8-21,14-11-26-19(18(24)25)27-12-14)13-28-20(29)15-5-4-6-16(30-3)17(15)23/h4-6,11-12,18H,7-10,13H2,1-3H3,(H,28,29)
InChIKeyQTGDFVMCJAORNK-UHFFFAOYSA-N
MW437.92 g/mol
LogP5.34
Rot. Bonds6

About 2-chloro-N-[[1-[2-(difluoromethyl)pyrimidin-5-yl]-4,4-dimethylcyclohexyl]methyl]-3-methoxybenzamide

2-chloro-N-[[1-[2-(difluoromethyl)pyrimidin-5-yl]-4,4-dimethylcyclohexyl]methyl]-3-methoxybenzamide (PubChem CID 144603642) has the molecular formula C22H26ClF2N3O2 and a molecular weight of 437.92 g/mol. Its IUPAC name is 2-chloro-N-[[1-[2-(difluoromethyl)pyrimidin-5-yl]-4,4-dimethylcyclohexyl]methyl]-3-methoxybenzamide.

Molecular Properties

Compound Name2-chloro-N-[[1-[2-(difluoromethyl)pyrimidin-5-yl]-4,4-dimethylcyclohexyl]methyl]-3-methoxybenzamide
PubChem CID144603642
Molecular FormulaC22H26ClF2N3O2
Molecular Weight437.92 g/mol
Exact Mass437.17
IUPAC Name2-chloro-N-[[1-[2-(difluoromethyl)pyrimidin-5-yl]-4,4-dimethylcyclohexyl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCC2(c3cnc(C(F)F)nc3)CCC(C)(C)CC2)c1Cl
InChIInChI=1S/C22H26ClF2N3O2/c1-21(2)7-9-22(10-8-21,14-11-26-19(18(24)25)27-12-14)13-28-20(29)15-5-4-6-16(30-3)17(15)23/h4-6,11-12,18H,7-10,13H2,1-3H3,(H,28,29)
InChIKeyQTGDFVMCJAORNK-UHFFFAOYSA-N
XLogP5.34
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.92
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2,3-dimethoxybenzamide
CID 27449051
2-chloro-N-[2-[2-(difluoromethyl)pyrimidin-5-yl]-2-(4,4-dimethylpiperidin-1-yl)ethyl]benzamide
CID 144603725
3-fluoro-N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]benzamide
CID 42265812
N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]pyridine-2-carboxamide
CID 110444314
N-[(4-ethyl-1-phenylcyclohexyl)methyl]-2-methoxybenzamide
CID 142271522
N-[[1-(3,4-dimethoxyphenyl)cyclopropyl]methyl]-2-methylbenzamide
CID 113090881
2-fluoro-N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]benzamide
CID 110444105
2-methoxy-N-[(4-methylidene-1-phenylcyclohexyl)methyl]benzamide
CID 18009445
2-hydroxy-3-methoxy-N-[(1-methylcyclobutyl)methyl]benzamide
CID 103738116
3-chloro-5-methoxy-N-[(1-phenylcyclopropyl)methyl]-4-propan-2-yloxybenzamide
CID 42145534
N-(5-chloro-2-pyridinyl)-2-hydroxy-3-methoxybenzamide
CID 28831584
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3,4,5-trimethoxybenzamide
CID 42265991

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-[2-(difluoromethyl)pyrimidin-5-yl]-4,4-dimethylcyclohexyl]methyl]-3-methoxybenzamide?
The IUPAC name of 2-chloro-N-[[1-[2-(difluoromethyl)pyrimidin-5-yl]-4,4-dimethylcyclohexyl]methyl]-3-methoxybenzamide (CID 144603642) is 2-chloro-N-[[1-[2-(difluoromethyl)pyrimidin-5-yl]-4,4-dimethylcyclohexyl]methyl]-3-methoxybenzamide.
What is the SMILES notation for 2-chloro-N-[[1-[2-(difluoromethyl)pyrimidin-5-yl]-4,4-dimethylcyclohexyl]methyl]-3-methoxybenzamide?
The canonical SMILES for 2-chloro-N-[[1-[2-(difluoromethyl)pyrimidin-5-yl]-4,4-dimethylcyclohexyl]methyl]-3-methoxybenzamide is COc1cccc(C(=O)NCC2(c3cnc(C(F)F)nc3)CCC(C)(C)CC2)c1Cl.
What is the InChIKey of 2-chloro-N-[[1-[2-(difluoromethyl)pyrimidin-5-yl]-4,4-dimethylcyclohexyl]methyl]-3-methoxybenzamide?
The InChIKey is QTGDFVMCJAORNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF2N3O2/c1-21(2)7-9-22(10-8-21,14-11-26-19(18(24)25)27-12-14)13-28-20(29)15-5-4-6-16(30-3)17(15)23/h4-6,11-12,18H,7-10,13H2,1-3H3,(H,28,29).
What are the key properties of 2-chloro-N-[[1-[2-(difluoromethyl)pyrimidin-5-yl]-4,4-dimethylcyclohexyl]methyl]-3-methoxybenzamide?
2-chloro-N-[[1-[2-(difluoromethyl)pyrimidin-5-yl]-4,4-dimethylcyclohexyl]methyl]-3-methoxybenzamide has a molecular weight of 437.92 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-[2-(difluoromethyl)pyrimidin-5-yl]-4,4-dimethylcyclohexyl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 144603642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).