(6R,8S)-8-(4-chloro-2-fluoro-3-phenoxyphenyl)-1-(cyclopropylamino)-6-methyldecan-4-one

C26H33ClFNO2 — CID 158869148

IUPAC(6R,8S)-8-(4-chloro-2-fluoro-3-phenoxyphenyl)-1-(cyclopropylamino)-6-methyldecan-4-one
SMILESCC[C@@H](C[C@@H](C)CC(=O)CCCNC1CC1)c1ccc(Cl)c(Oc2ccccc2)c1F
InChIInChI=1S/C26H33ClFNO2/c1-3-19(16-18(2)17-21(30)8-7-15-29-20-11-12-20)23-13-14-24(27)26(25(23)28)31-22-9-5-4-6-10-22/h4-6,9-10,13-14,18-20,29H,3,7-8,11-12,15-17H2,1-2H3/t18-,19+/m1/s1
InChIKeyJBPWAAHEDUEVRB-MOPGFXCFSA-N
MW446.01 g/mol
LogP7.28
Rot. Bonds13

About (6R,8S)-8-(4-chloro-2-fluoro-3-phenoxyphenyl)-1-(cyclopropylamino)-6-methyldecan-4-one

(6R,8S)-8-(4-chloro-2-fluoro-3-phenoxyphenyl)-1-(cyclopropylamino)-6-methyldecan-4-one (PubChem CID 158869148) has the molecular formula C26H33ClFNO2 and a molecular weight of 446.01 g/mol. Its IUPAC name is (6R,8S)-8-(4-chloro-2-fluoro-3-phenoxyphenyl)-1-(cyclopropylamino)-6-methyldecan-4-one.

Molecular Properties

Compound Name(6R,8S)-8-(4-chloro-2-fluoro-3-phenoxyphenyl)-1-(cyclopropylamino)-6-methyldecan-4-one
PubChem CID158869148
Molecular FormulaC26H33ClFNO2
Molecular Weight446.01 g/mol
Exact Mass445.22
IUPAC Name(6R,8S)-8-(4-chloro-2-fluoro-3-phenoxyphenyl)-1-(cyclopropylamino)-6-methyldecan-4-one
SMILESCC[C@@H](C[C@@H](C)CC(=O)CCCNC1CC1)c1ccc(Cl)c(Oc2ccccc2)c1F
InChIInChI=1S/C26H33ClFNO2/c1-3-19(16-18(2)17-21(30)8-7-15-29-20-11-12-20)23-13-14-24(27)26(25(23)28)31-22-9-5-4-6-10-22/h4-6,9-10,13-14,18-20,29H,3,7-8,11-12,15-17H2,1-2H3/t18-,19+/m1/s1
InChIKeyJBPWAAHEDUEVRB-MOPGFXCFSA-N
XLogP7.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.01
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R,8S)-8-(4-chloro-2-fluoro-3-phenoxyphenyl)-1-(cyclopropylamino)-6-methyldecan-4-one?
The IUPAC name of (6R,8S)-8-(4-chloro-2-fluoro-3-phenoxyphenyl)-1-(cyclopropylamino)-6-methyldecan-4-one (CID 158869148) is (6R,8S)-8-(4-chloro-2-fluoro-3-phenoxyphenyl)-1-(cyclopropylamino)-6-methyldecan-4-one.
What is the SMILES notation for (6R,8S)-8-(4-chloro-2-fluoro-3-phenoxyphenyl)-1-(cyclopropylamino)-6-methyldecan-4-one?
The canonical SMILES for (6R,8S)-8-(4-chloro-2-fluoro-3-phenoxyphenyl)-1-(cyclopropylamino)-6-methyldecan-4-one is CC[C@@H](C[C@@H](C)CC(=O)CCCNC1CC1)c1ccc(Cl)c(Oc2ccccc2)c1F.
What is the InChIKey of (6R,8S)-8-(4-chloro-2-fluoro-3-phenoxyphenyl)-1-(cyclopropylamino)-6-methyldecan-4-one?
The InChIKey is JBPWAAHEDUEVRB-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H33ClFNO2/c1-3-19(16-18(2)17-21(30)8-7-15-29-20-11-12-20)23-13-14-24(27)26(25(23)28)31-22-9-5-4-6-10-22/h4-6,9-10,13-14,18-20,29H,3,7-8,11-12,15-17H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of (6R,8S)-8-(4-chloro-2-fluoro-3-phenoxyphenyl)-1-(cyclopropylamino)-6-methyldecan-4-one?
(6R,8S)-8-(4-chloro-2-fluoro-3-phenoxyphenyl)-1-(cyclopropylamino)-6-methyldecan-4-one has a molecular weight of 446.01 g/mol, XLogP of 7.28, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8S)-8-(4-chloro-2-fluoro-3-phenoxyphenyl)-1-(cyclopropylamino)-6-methyldecan-4-one is sourced from PubChem (CID 158869148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).