methyl 2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate

C31H27F6N3O5S — CID 58898103

IUPACmethyl 2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)NC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)sc1C(C)C
InChIInChI=1S/C31H27F6N3O5S/c1-18(2)25-24(26(41)43-3)38-28(46-25)39-27(42)40-29(17-19-9-5-4-6-10-19,20-11-7-13-22(15-20)44-30(32,33)34)21-12-8-14-23(16-21)45-31(35,36)37/h4-16,18H,17H2,1-3H3,(H2,38,39,40,42)
InChIKeyOWXBOLDTBOQOJA-UHFFFAOYSA-N
MW667.63 g/mol
LogP8.16
Rot. Bonds10

About methyl 2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate

methyl 2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 58898103) has the molecular formula C31H27F6N3O5S and a molecular weight of 667.63 g/mol. Its IUPAC name is methyl 2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
PubChem CID58898103
Molecular FormulaC31H27F6N3O5S
Molecular Weight667.63 g/mol
Exact Mass667.16
IUPAC Namemethyl 2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)NC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)sc1C(C)C
InChIInChI=1S/C31H27F6N3O5S/c1-18(2)25-24(26(41)43-3)38-28(46-25)39-27(42)40-29(17-19-9-5-4-6-10-19,20-11-7-13-22(15-20)44-30(32,33)34)21-12-8-14-23(16-21)45-31(35,36)37/h4-16,18H,17H2,1-3H3,(H2,38,39,40,42)
InChIKeyOWXBOLDTBOQOJA-UHFFFAOYSA-N
XLogP8.16
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.63
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
CID 59458645
1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
CID 59459229
methyl (2S)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoate
CID 59458834
1-[1-(5-hydroxy-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylurea
CID 143473954
methyl 2-(tert-butylcarbamoylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 101067696
methyl (2S)-3-(1H-indol-3-yl)-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]propanoate
CID 59541235
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(5-chloro-1,3-thiazol-2-yl)urea
CID 58920563
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 58920086
2-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 59192724
1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 88974893
2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)-N-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 123311618
3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide
CID 59192657

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (CID 58898103) is methyl 2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)NC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)sc1C(C)C.
What is the InChIKey of methyl 2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is OWXBOLDTBOQOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F6N3O5S/c1-18(2)25-24(26(41)43-3)38-28(46-25)39-27(42)40-29(17-19-9-5-4-6-10-19,20-11-7-13-22(15-20)44-30(32,33)34)21-12-8-14-23(16-21)45-31(35,36)37/h4-16,18H,17H2,1-3H3,(H2,38,39,40,42).
What are the key properties of methyl 2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
methyl 2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 667.63 g/mol, XLogP of 8.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 58898103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).