1-[(4S)-6-fluoro-4-heptan-4-ylcyclohexa-1,5-dien-1-yl]-2,3-dimethyl-3-(1-methyl-2,6-dimethylidenepiperidin-3-yl)butan-1-one

C27H42FNO — CID 174244097

IUPAC1-[(4S)-6-fluoro-4-heptan-4-ylcyclohexa-1,5-dien-1-yl]-2,3-dimethyl-3-(1-methyl-2,6-dimethylidenepiperidin-3-yl)butan-1-one
SMILESC=C1CCC(C(C)(C)C(C)C(=O)C2=CC[C@@H](C(CCC)CCC)C=C2F)C(=C)N1C
InChIInChI=1S/C27H42FNO/c1-9-11-21(12-10-2)22-14-15-23(25(28)17-22)26(30)19(4)27(6,7)24-16-13-18(3)29(8)20(24)5/h15,17,19,21-22,24H,3,5,9-14,16H2,1-2,4,6-8H3/t19?,22-,24?/m1/s1
InChIKeyFTGXOAAIXMIYDO-HWDGFJGFSA-N
MW415.64 g/mol
LogP7.60
Rot. Bonds9

About 1-[(4S)-6-fluoro-4-heptan-4-ylcyclohexa-1,5-dien-1-yl]-2,3-dimethyl-3-(1-methyl-2,6-dimethylidenepiperidin-3-yl)butan-1-one

1-[(4S)-6-fluoro-4-heptan-4-ylcyclohexa-1,5-dien-1-yl]-2,3-dimethyl-3-(1-methyl-2,6-dimethylidenepiperidin-3-yl)butan-1-one (PubChem CID 174244097) has the molecular formula C27H42FNO and a molecular weight of 415.64 g/mol. Its IUPAC name is 1-[(4S)-6-fluoro-4-heptan-4-ylcyclohexa-1,5-dien-1-yl]-2,3-dimethyl-3-(1-methyl-2,6-dimethylidenepiperidin-3-yl)butan-1-one.

Molecular Properties

Compound Name1-[(4S)-6-fluoro-4-heptan-4-ylcyclohexa-1,5-dien-1-yl]-2,3-dimethyl-3-(1-methyl-2,6-dimethylidenepiperidin-3-yl)butan-1-one
PubChem CID174244097
Molecular FormulaC27H42FNO
Molecular Weight415.64 g/mol
Exact Mass415.33
IUPAC Name1-[(4S)-6-fluoro-4-heptan-4-ylcyclohexa-1,5-dien-1-yl]-2,3-dimethyl-3-(1-methyl-2,6-dimethylidenepiperidin-3-yl)butan-1-one
SMILESC=C1CCC(C(C)(C)C(C)C(=O)C2=CC[C@@H](C(CCC)CCC)C=C2F)C(=C)N1C
InChIInChI=1S/C27H42FNO/c1-9-11-21(12-10-2)22-14-15-23(25(28)17-22)26(30)19(4)27(6,7)24-16-13-18(3)29(8)20(24)5/h15,17,19,21-22,24H,3,5,9-14,16H2,1-2,4,6-8H3/t19?,22-,24?/m1/s1
InChIKeyFTGXOAAIXMIYDO-HWDGFJGFSA-N
XLogP7.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.64
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-6-fluoro-4-heptan-4-ylcyclohexa-1,5-dien-1-yl]-2,3-dimethyl-3-(1-methyl-2,6-dimethylidenepiperidin-3-yl)butan-1-one?
The IUPAC name of 1-[(4S)-6-fluoro-4-heptan-4-ylcyclohexa-1,5-dien-1-yl]-2,3-dimethyl-3-(1-methyl-2,6-dimethylidenepiperidin-3-yl)butan-1-one (CID 174244097) is 1-[(4S)-6-fluoro-4-heptan-4-ylcyclohexa-1,5-dien-1-yl]-2,3-dimethyl-3-(1-methyl-2,6-dimethylidenepiperidin-3-yl)butan-1-one.
What is the SMILES notation for 1-[(4S)-6-fluoro-4-heptan-4-ylcyclohexa-1,5-dien-1-yl]-2,3-dimethyl-3-(1-methyl-2,6-dimethylidenepiperidin-3-yl)butan-1-one?
The canonical SMILES for 1-[(4S)-6-fluoro-4-heptan-4-ylcyclohexa-1,5-dien-1-yl]-2,3-dimethyl-3-(1-methyl-2,6-dimethylidenepiperidin-3-yl)butan-1-one is C=C1CCC(C(C)(C)C(C)C(=O)C2=CC[C@@H](C(CCC)CCC)C=C2F)C(=C)N1C.
What is the InChIKey of 1-[(4S)-6-fluoro-4-heptan-4-ylcyclohexa-1,5-dien-1-yl]-2,3-dimethyl-3-(1-methyl-2,6-dimethylidenepiperidin-3-yl)butan-1-one?
The InChIKey is FTGXOAAIXMIYDO-HWDGFJGFSA-N. The full InChI is InChI=1S/C27H42FNO/c1-9-11-21(12-10-2)22-14-15-23(25(28)17-22)26(30)19(4)27(6,7)24-16-13-18(3)29(8)20(24)5/h15,17,19,21-22,24H,3,5,9-14,16H2,1-2,4,6-8H3/t19?,22-,24?/m1/s1.
What are the key properties of 1-[(4S)-6-fluoro-4-heptan-4-ylcyclohexa-1,5-dien-1-yl]-2,3-dimethyl-3-(1-methyl-2,6-dimethylidenepiperidin-3-yl)butan-1-one?
1-[(4S)-6-fluoro-4-heptan-4-ylcyclohexa-1,5-dien-1-yl]-2,3-dimethyl-3-(1-methyl-2,6-dimethylidenepiperidin-3-yl)butan-1-one has a molecular weight of 415.64 g/mol, XLogP of 7.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-6-fluoro-4-heptan-4-ylcyclohexa-1,5-dien-1-yl]-2,3-dimethyl-3-(1-methyl-2,6-dimethylidenepiperidin-3-yl)butan-1-one is sourced from PubChem (CID 174244097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).