propan-2-yl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate

C25H24F6N2O4S — CID 59006905

IUPACpropan-2-yl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate
SMILESCC(C)OC(=O)Nc1cccc(Sc2ccc(/C=C/C(=O)N3CCOCC3)c(C(F)(F)F)c2C(F)(F)F)c1
InChIInChI=1S/C25H24F6N2O4S/c1-15(2)37-23(35)32-17-4-3-5-18(14-17)38-19-8-6-16(7-9-20(34)33-10-12-36-13-11-33)21(24(26,27)28)22(19)25(29,30)31/h3-9,14-15H,10-13H2,1-2H3,(H,32,35)/b9-7+
InChIKeyVDTPCAUUCSCTRK-VQHVLOKHSA-N
MW562.53 g/mol
LogP6.70
Rot. Bonds6

About propan-2-yl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate

propan-2-yl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate (PubChem CID 59006905) has the molecular formula C25H24F6N2O4S and a molecular weight of 562.53 g/mol. Its IUPAC name is propan-2-yl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate
PubChem CID59006905
Molecular FormulaC25H24F6N2O4S
Molecular Weight562.53 g/mol
Exact Mass562.14
IUPAC Namepropan-2-yl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate
SMILESCC(C)OC(=O)Nc1cccc(Sc2ccc(/C=C/C(=O)N3CCOCC3)c(C(F)(F)F)c2C(F)(F)F)c1
InChIInChI=1S/C25H24F6N2O4S/c1-15(2)37-23(35)32-17-4-3-5-18(14-17)38-19-8-6-16(7-9-20(34)33-10-12-36-13-11-33)21(24(26,27)28)22(19)25(29,30)31/h3-9,14-15H,10-13H2,1-2H3,(H,32,35)/b9-7+
InChIKeyVDTPCAUUCSCTRK-VQHVLOKHSA-N
XLogP6.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.53
LogP ≤ 56.70
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

ethyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate
CID 59006725
N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]methanesulfonamide
CID 59006897
2-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]acetic acid
CID 59808236
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
(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-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
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
1-morpholin-4-yl-3-[4-[3-(pyridin-3-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 72567342
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
[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 propan-2-yl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate?
The IUPAC name of propan-2-yl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate (CID 59006905) is propan-2-yl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate?
The canonical SMILES for propan-2-yl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate is CC(C)OC(=O)Nc1cccc(Sc2ccc(/C=C/C(=O)N3CCOCC3)c(C(F)(F)F)c2C(F)(F)F)c1.
What is the InChIKey of propan-2-yl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate?
The InChIKey is VDTPCAUUCSCTRK-VQHVLOKHSA-N. The full InChI is InChI=1S/C25H24F6N2O4S/c1-15(2)37-23(35)32-17-4-3-5-18(14-17)38-19-8-6-16(7-9-20(34)33-10-12-36-13-11-33)21(24(26,27)28)22(19)25(29,30)31/h3-9,14-15H,10-13H2,1-2H3,(H,32,35)/b9-7+.
What are the key properties of propan-2-yl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate?
propan-2-yl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate has a molecular weight of 562.53 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate is sourced from PubChem (CID 59006905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).