1-morpholin-4-yl-3-[4-[3-(pyridin-3-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one

C27H23F6N3O2S — CID 72567342

IUPAC1-morpholin-4-yl-3-[4-[3-(pyridin-3-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Sc2cccc(NCc3cccnc3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1
InChIInChI=1S/C27H23F6N3O2S/c28-26(29,30)24-19(7-9-23(37)36-11-13-38-14-12-36)6-8-22(25(24)27(31,32)33)39-21-5-1-4-20(15-21)35-17-18-3-2-10-34-16-18/h1-10,15-16,35H,11-14,17H2
InChIKeyXAJQMAMBZVMSQG-UHFFFAOYSA-N
MW567.56 g/mol
LogP6.75
Rot. Bonds7

About 1-morpholin-4-yl-3-[4-[3-(pyridin-3-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one

1-morpholin-4-yl-3-[4-[3-(pyridin-3-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 72567342) has the molecular formula C27H23F6N3O2S and a molecular weight of 567.56 g/mol. Its IUPAC name is 1-morpholin-4-yl-3-[4-[3-(pyridin-3-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-morpholin-4-yl-3-[4-[3-(pyridin-3-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID72567342
Molecular FormulaC27H23F6N3O2S
Molecular Weight567.56 g/mol
Exact Mass567.14
IUPAC Name1-morpholin-4-yl-3-[4-[3-(pyridin-3-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Sc2cccc(NCc3cccnc3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1
InChIInChI=1S/C27H23F6N3O2S/c28-26(29,30)24-19(7-9-23(37)36-11-13-38-14-12-36)6-8-22(25(24)27(31,32)33)39-21-5-1-4-20(15-21)35-17-18-3-2-10-34-16-18/h1-10,15-16,35H,11-14,17H2
InChIKeyXAJQMAMBZVMSQG-UHFFFAOYSA-N
XLogP6.75
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.56
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]acetic acid
CID 59808236
N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]methanesulfonamide
CID 59006897
2,2-difluoro-N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]propane-1-sulfonamide
CID 143132142
ethyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate
CID 59006725
1-butyl-3-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]thiourea
CID 59006719
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-propan-2-ylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 25032785
1-morpholin-4-yl-3-[4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75050308
N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]thiophene-3-sulfonamide
CID 59006861
(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
(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
[3-[4-[(E)-3-[4-[3-(phenoxycarbonylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]morpholin-2-yl]phenyl]methyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate
CID 162603530

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-3-[4-[3-(pyridin-3-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-morpholin-4-yl-3-[4-[3-(pyridin-3-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one (CID 72567342) is 1-morpholin-4-yl-3-[4-[3-(pyridin-3-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-morpholin-4-yl-3-[4-[3-(pyridin-3-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-morpholin-4-yl-3-[4-[3-(pyridin-3-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(C=Cc1ccc(Sc2cccc(NCc3cccnc3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-3-[4-[3-(pyridin-3-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is XAJQMAMBZVMSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N3O2S/c28-26(29,30)24-19(7-9-23(37)36-11-13-38-14-12-36)6-8-22(25(24)27(31,32)33)39-21-5-1-4-20(15-21)35-17-18-3-2-10-34-16-18/h1-10,15-16,35H,11-14,17H2.
What are the key properties of 1-morpholin-4-yl-3-[4-[3-(pyridin-3-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one?
1-morpholin-4-yl-3-[4-[3-(pyridin-3-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 567.56 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-3-[4-[3-(pyridin-3-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 72567342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).