2-[2-chloro-5-[2-(cyclohexylamino)-1-phenylethyl]phenyl]-3-fluoro-4-pyridin-3-yloxybenzamide

C32H31ClFN3O2 — CID 172604931

IUPAC2-[2-chloro-5-[2-(cyclohexylamino)-1-phenylethyl]phenyl]-3-fluoro-4-pyridin-3-yloxybenzamide
SMILESNC(=O)c1ccc(Oc2cccnc2)c(F)c1-c1cc(C(CNC2CCCCC2)c2ccccc2)ccc1Cl
InChIInChI=1S/C32H31ClFN3O2/c33-28-15-13-22(27(21-8-3-1-4-9-21)20-37-23-10-5-2-6-11-23)18-26(28)30-25(32(35)38)14-16-29(31(30)34)39-24-12-7-17-36-19-24/h1,3-4,7-9,12-19,23,27,37H,2,5-6,10-11,20H2,(H2,35,38)
InChIKeyCIWVZPVIXIWUSO-UHFFFAOYSA-N
MW544.07 g/mol
LogP7.49
Rot. Bonds9

About 2-[2-chloro-5-[2-(cyclohexylamino)-1-phenylethyl]phenyl]-3-fluoro-4-pyridin-3-yloxybenzamide

2-[2-chloro-5-[2-(cyclohexylamino)-1-phenylethyl]phenyl]-3-fluoro-4-pyridin-3-yloxybenzamide (PubChem CID 172604931) has the molecular formula C32H31ClFN3O2 and a molecular weight of 544.07 g/mol. Its IUPAC name is 2-[2-chloro-5-[2-(cyclohexylamino)-1-phenylethyl]phenyl]-3-fluoro-4-pyridin-3-yloxybenzamide.

Molecular Properties

Compound Name2-[2-chloro-5-[2-(cyclohexylamino)-1-phenylethyl]phenyl]-3-fluoro-4-pyridin-3-yloxybenzamide
PubChem CID172604931
Molecular FormulaC32H31ClFN3O2
Molecular Weight544.07 g/mol
Exact Mass543.21
IUPAC Name2-[2-chloro-5-[2-(cyclohexylamino)-1-phenylethyl]phenyl]-3-fluoro-4-pyridin-3-yloxybenzamide
SMILESNC(=O)c1ccc(Oc2cccnc2)c(F)c1-c1cc(C(CNC2CCCCC2)c2ccccc2)ccc1Cl
InChIInChI=1S/C32H31ClFN3O2/c33-28-15-13-22(27(21-8-3-1-4-9-21)20-37-23-10-5-2-6-11-23)18-26(28)30-25(32(35)38)14-16-29(31(30)34)39-24-12-7-17-36-19-24/h1,3-4,7-9,12-19,23,27,37H,2,5-6,10-11,20H2,(H2,35,38)
InChIKeyCIWVZPVIXIWUSO-UHFFFAOYSA-N
XLogP7.49
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.07
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-chloro-5-[2-(cyclohexylamino)-1-phenylethyl]phenyl]-3-fluoro-4-pyridin-3-yloxybenzamide with MolForge

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Related Compounds

US9914740, VIII-32
CID 121363588
US9914740, VIII-28
CID 121363590
N-(4-chloro-2-fluorobenzyl)-6H-isochromeno[3,4-c] pyridine-8-carboxamide
CID 121363672
US9914740, VIII-21
CID 121363841
US9914740, VIII-33
CID 121363853
US9914740, VIII-24
CID 121363508
(R)-N-(1-(2-chlorophenyl) ethyl)-6H-isochromeno[3,4-c] pyridine-8-carboxamide
CID 121363689
US12083101, Example 127
CID 156855462
US12083101, Example 25
CID 166755683
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 10055577
4-chloro-N'-(4-pyridin-3-yloxybenzoyl)-3-(trifluoromethyl)benzohydrazide
CID 11189772
(E)-3-(4-chloro-2-fluorophenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide
CID 20791751

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[2-(cyclohexylamino)-1-phenylethyl]phenyl]-3-fluoro-4-pyridin-3-yloxybenzamide?
The IUPAC name of 2-[2-chloro-5-[2-(cyclohexylamino)-1-phenylethyl]phenyl]-3-fluoro-4-pyridin-3-yloxybenzamide (CID 172604931) is 2-[2-chloro-5-[2-(cyclohexylamino)-1-phenylethyl]phenyl]-3-fluoro-4-pyridin-3-yloxybenzamide.
What is the SMILES notation for 2-[2-chloro-5-[2-(cyclohexylamino)-1-phenylethyl]phenyl]-3-fluoro-4-pyridin-3-yloxybenzamide?
The canonical SMILES for 2-[2-chloro-5-[2-(cyclohexylamino)-1-phenylethyl]phenyl]-3-fluoro-4-pyridin-3-yloxybenzamide is NC(=O)c1ccc(Oc2cccnc2)c(F)c1-c1cc(C(CNC2CCCCC2)c2ccccc2)ccc1Cl.
What is the InChIKey of 2-[2-chloro-5-[2-(cyclohexylamino)-1-phenylethyl]phenyl]-3-fluoro-4-pyridin-3-yloxybenzamide?
The InChIKey is CIWVZPVIXIWUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN3O2/c33-28-15-13-22(27(21-8-3-1-4-9-21)20-37-23-10-5-2-6-11-23)18-26(28)30-25(32(35)38)14-16-29(31(30)34)39-24-12-7-17-36-19-24/h1,3-4,7-9,12-19,23,27,37H,2,5-6,10-11,20H2,(H2,35,38).
What are the key properties of 2-[2-chloro-5-[2-(cyclohexylamino)-1-phenylethyl]phenyl]-3-fluoro-4-pyridin-3-yloxybenzamide?
2-[2-chloro-5-[2-(cyclohexylamino)-1-phenylethyl]phenyl]-3-fluoro-4-pyridin-3-yloxybenzamide has a molecular weight of 544.07 g/mol, XLogP of 7.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[2-(cyclohexylamino)-1-phenylethyl]phenyl]-3-fluoro-4-pyridin-3-yloxybenzamide is sourced from PubChem (CID 172604931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).