4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(4-hydroxycyclohexyl)benzamide

C28H28ClFN2O4 — CID 67015656

IUPAC4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(4-hydroxycyclohexyl)benzamide
SMILESCn1cc(C(=O)CC(c2ccc(C(=O)NC3CCC(O)CC3)c(F)c2)c2ccccc2Cl)ccc1=O
InChIInChI=1S/C28H28ClFN2O4/c1-32-16-18(7-13-27(32)35)26(34)15-23(21-4-2-3-5-24(21)29)17-6-12-22(25(30)14-17)28(36)31-19-8-10-20(33)11-9-19/h2-7,12-14,16,19-20,23,33H,8-11,15H2,1H3,(H,31,36)
InChIKeyNVAGYLUNQATFBC-UHFFFAOYSA-N
MW510.99 g/mol
LogP4.62
Rot. Bonds7

About 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(4-hydroxycyclohexyl)benzamide

4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(4-hydroxycyclohexyl)benzamide (PubChem CID 67015656) has the molecular formula C28H28ClFN2O4 and a molecular weight of 510.99 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(4-hydroxycyclohexyl)benzamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(4-hydroxycyclohexyl)benzamide
PubChem CID67015656
Molecular FormulaC28H28ClFN2O4
Molecular Weight510.99 g/mol
Exact Mass510.17
IUPAC Name4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(4-hydroxycyclohexyl)benzamide
SMILESCn1cc(C(=O)CC(c2ccc(C(=O)NC3CCC(O)CC3)c(F)c2)c2ccccc2Cl)ccc1=O
InChIInChI=1S/C28H28ClFN2O4/c1-32-16-18(7-13-27(32)35)26(34)15-23(21-4-2-3-5-24(21)29)17-6-12-22(25(30)14-17)28(36)31-19-8-10-20(33)11-9-19/h2-7,12-14,16,19-20,23,33H,8-11,15H2,1H3,(H,31,36)
InChIKeyNVAGYLUNQATFBC-UHFFFAOYSA-N
XLogP4.62
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.99
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(4-hydroxycyclohexyl)benzamide?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(4-hydroxycyclohexyl)benzamide (CID 67015656) is 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(4-hydroxycyclohexyl)benzamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(4-hydroxycyclohexyl)benzamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(4-hydroxycyclohexyl)benzamide is Cn1cc(C(=O)CC(c2ccc(C(=O)NC3CCC(O)CC3)c(F)c2)c2ccccc2Cl)ccc1=O.
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(4-hydroxycyclohexyl)benzamide?
The InChIKey is NVAGYLUNQATFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN2O4/c1-32-16-18(7-13-27(32)35)26(34)15-23(21-4-2-3-5-24(21)29)17-6-12-22(25(30)14-17)28(36)31-19-8-10-20(33)11-9-19/h2-7,12-14,16,19-20,23,33H,8-11,15H2,1H3,(H,31,36).
What are the key properties of 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(4-hydroxycyclohexyl)benzamide?
4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(4-hydroxycyclohexyl)benzamide has a molecular weight of 510.99 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(4-hydroxycyclohexyl)benzamide is sourced from PubChem (CID 67015656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).