1-[4-(3-cyclohexyloxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one

C27H27F6NO3S — CID 87837516

IUPAC1-[4-(3-cyclohexyloxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one
SMILESO=C(C=CN1CCOCC1)c1ccc(Sc2cccc(OC3CCCCC3)c2)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C27H27F6NO3S/c28-26(29,30)24-21(22(35)11-12-34-13-15-36-16-14-34)9-10-23(25(24)27(31,32)33)38-20-8-4-7-19(17-20)37-18-5-2-1-3-6-18/h4,7-12,17-18H,1-3,5-6,13-16H2
InChIKeyBBVFGVBNGDSZOE-UHFFFAOYSA-N
MW559.57 g/mol
LogP7.62
Rot. Bonds7

About 1-[4-(3-cyclohexyloxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one

1-[4-(3-cyclohexyloxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one (PubChem CID 87837516) has the molecular formula C27H27F6NO3S and a molecular weight of 559.57 g/mol. Its IUPAC name is 1-[4-(3-cyclohexyloxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(3-cyclohexyloxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one
PubChem CID87837516
Molecular FormulaC27H27F6NO3S
Molecular Weight559.57 g/mol
Exact Mass559.16
IUPAC Name1-[4-(3-cyclohexyloxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one
SMILESO=C(C=CN1CCOCC1)c1ccc(Sc2cccc(OC3CCCCC3)c2)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C27H27F6NO3S/c28-26(29,30)24-21(22(35)11-12-34-13-15-36-16-14-34)9-10-23(25(24)27(31,32)33)38-20-8-4-7-19(17-20)37-18-5-2-1-3-6-18/h4,7-12,17-18H,1-3,5-6,13-16H2
InChIKeyBBVFGVBNGDSZOE-UHFFFAOYSA-N
XLogP7.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.57
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-[(1-methylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one
CID 87836046
3-morpholin-4-yl-1-[4-[3-(piperidin-4-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 87744547
2,2-dimethyl-1-[4-[3-[4-(3-morpholin-4-ylprop-2-enoyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]piperidin-1-yl]propan-1-one
CID 87836654
1-[4-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one
CID 87837086
4-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenoxy]cyclohexane-1-carboxylic acid
CID 11621362
4-[3-[4-(3-morpholin-4-yl-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]cyclohexane-1-carboxylic acid
CID 73070767
(E)-1-morpholin-4-yl-3-[4-[3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 59006915
propan-2-yl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate
CID 59006905
(E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 11606848
ethyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate
CID 59006725
tert-butyl N-[1-[(E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate
CID 59006882
N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]thiophene-3-sulfonamide
CID 59006861

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyclohexyloxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of 1-[4-(3-cyclohexyloxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one (CID 87837516) is 1-[4-(3-cyclohexyloxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for 1-[4-(3-cyclohexyloxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for 1-[4-(3-cyclohexyloxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one is O=C(C=CN1CCOCC1)c1ccc(Sc2cccc(OC3CCCCC3)c2)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 1-[4-(3-cyclohexyloxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one?
The InChIKey is BBVFGVBNGDSZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6NO3S/c28-26(29,30)24-21(22(35)11-12-34-13-15-36-16-14-34)9-10-23(25(24)27(31,32)33)38-20-8-4-7-19(17-20)37-18-5-2-1-3-6-18/h4,7-12,17-18H,1-3,5-6,13-16H2.
What are the key properties of 1-[4-(3-cyclohexyloxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one?
1-[4-(3-cyclohexyloxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one has a molecular weight of 559.57 g/mol, XLogP of 7.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyclohexyloxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 87837516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).