[3-chloro-4-[5-[2-(4-fluoro-4-methylcyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxycyclohexyl)methanone

C30H32ClFN2O2 — CID 153330569

IUPAC[3-chloro-4-[5-[2-(4-fluoro-4-methylcyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxycyclohexyl)methanone
SMILESCC1(F)CCC(c2cc(-c3cncc(-c4ccc(C(=O)C5CCC(O)CC5)cc4Cl)c3)ccn2)CC1
InChIInChI=1S/C30H32ClFN2O2/c1-30(32)11-8-19(9-12-30)28-16-21(10-13-34-28)23-14-24(18-33-17-23)26-7-4-22(15-27(26)31)29(36)20-2-5-25(35)6-3-20/h4,7,10,13-20,25,35H,2-3,5-6,8-9,11-12H2,1H3
InChIKeyAFKXHDOWHKGSHU-UHFFFAOYSA-N
MW507.05 g/mol
LogP7.58
Rot. Bonds5

About [3-chloro-4-[5-[2-(4-fluoro-4-methylcyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxycyclohexyl)methanone

[3-chloro-4-[5-[2-(4-fluoro-4-methylcyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxycyclohexyl)methanone (PubChem CID 153330569) has the molecular formula C30H32ClFN2O2 and a molecular weight of 507.05 g/mol. Its IUPAC name is [3-chloro-4-[5-[2-(4-fluoro-4-methylcyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxycyclohexyl)methanone.

Molecular Properties

Compound Name[3-chloro-4-[5-[2-(4-fluoro-4-methylcyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxycyclohexyl)methanone
PubChem CID153330569
Molecular FormulaC30H32ClFN2O2
Molecular Weight507.05 g/mol
Exact Mass506.21
IUPAC Name[3-chloro-4-[5-[2-(4-fluoro-4-methylcyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxycyclohexyl)methanone
SMILESCC1(F)CCC(c2cc(-c3cncc(-c4ccc(C(=O)C5CCC(O)CC5)cc4Cl)c3)ccn2)CC1
InChIInChI=1S/C30H32ClFN2O2/c1-30(32)11-8-19(9-12-30)28-16-21(10-13-34-28)23-14-24(18-33-17-23)26-7-4-22(15-27(26)31)29(36)20-2-5-25(35)6-3-20/h4,7,10,13-20,25,35H,2-3,5-6,8-9,11-12H2,1H3
InChIKeyAFKXHDOWHKGSHU-UHFFFAOYSA-N
XLogP7.58
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.05
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[5-[2-(4-fluoro-4-methylcyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxycyclohexyl)methanone?
The IUPAC name of [3-chloro-4-[5-[2-(4-fluoro-4-methylcyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxycyclohexyl)methanone (CID 153330569) is [3-chloro-4-[5-[2-(4-fluoro-4-methylcyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxycyclohexyl)methanone.
What is the SMILES notation for [3-chloro-4-[5-[2-(4-fluoro-4-methylcyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxycyclohexyl)methanone?
The canonical SMILES for [3-chloro-4-[5-[2-(4-fluoro-4-methylcyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxycyclohexyl)methanone is CC1(F)CCC(c2cc(-c3cncc(-c4ccc(C(=O)C5CCC(O)CC5)cc4Cl)c3)ccn2)CC1.
What is the InChIKey of [3-chloro-4-[5-[2-(4-fluoro-4-methylcyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxycyclohexyl)methanone?
The InChIKey is AFKXHDOWHKGSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN2O2/c1-30(32)11-8-19(9-12-30)28-16-21(10-13-34-28)23-14-24(18-33-17-23)26-7-4-22(15-27(26)31)29(36)20-2-5-25(35)6-3-20/h4,7,10,13-20,25,35H,2-3,5-6,8-9,11-12H2,1H3.
What are the key properties of [3-chloro-4-[5-[2-(4-fluoro-4-methylcyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxycyclohexyl)methanone?
[3-chloro-4-[5-[2-(4-fluoro-4-methylcyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxycyclohexyl)methanone has a molecular weight of 507.05 g/mol, XLogP of 7.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[5-[2-(4-fluoro-4-methylcyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxycyclohexyl)methanone is sourced from PubChem (CID 153330569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).