1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea

C30H28F6N4O3 — CID 59459229

IUPAC1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
SMILESCC(C)c1cc(NC(=O)NC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)n(C)n1
InChIInChI=1S/C30H28F6N4O3/c1-19(2)25-17-26(40(3)39-25)37-27(41)38-28(18-20-9-5-4-6-10-20,21-11-7-13-23(15-21)42-29(31,32)33)22-12-8-14-24(16-22)43-30(34,35)36/h4-17,19H,18H2,1-3H3,(H2,37,38,41)
InChIKeyBXXGXCIATOGPAD-UHFFFAOYSA-N
MW606.57 g/mol
LogP7.65
Rot. Bonds9

About 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea

1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea (PubChem CID 59459229) has the molecular formula C30H28F6N4O3 and a molecular weight of 606.57 g/mol. Its IUPAC name is 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
PubChem CID59459229
Molecular FormulaC30H28F6N4O3
Molecular Weight606.57 g/mol
Exact Mass606.21
IUPAC Name1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
SMILESCC(C)c1cc(NC(=O)NC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)n(C)n1
InChIInChI=1S/C30H28F6N4O3/c1-19(2)25-17-26(40(3)39-25)37-27(41)38-28(18-20-9-5-4-6-10-20,21-11-7-13-23(15-21)42-29(31,32)33)22-12-8-14-24(16-22)43-30(34,35)36/h4-17,19H,18H2,1-3H3,(H2,37,38,41)
InChIKeyBXXGXCIATOGPAD-UHFFFAOYSA-N
XLogP7.65
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.57
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 58898103
methyl (2S)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoate
CID 59458834
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-(5-hydroxy-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylurea
CID 143473954
2-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 59192724
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
3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide
CID 59192657
3-chloro-2-fluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 59458504
1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;1-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;1-(5-methyl-2-phenylpyrazol-3-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
CID 157098387
methyl (2S,4R)-4-methyl-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate
CID 59541248
methyl (2S)-3-(1H-indol-3-yl)-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]propanoate
CID 59541235
N-[1-[2-methyl-3-(trifluoromethoxy)phenyl]-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 140515186

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea?
The IUPAC name of 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea (CID 59459229) is 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea.
What is the SMILES notation for 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea?
The canonical SMILES for 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea is CC(C)c1cc(NC(=O)NC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)n(C)n1.
What is the InChIKey of 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea?
The InChIKey is BXXGXCIATOGPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F6N4O3/c1-19(2)25-17-26(40(3)39-25)37-27(41)38-28(18-20-9-5-4-6-10-20,21-11-7-13-23(15-21)42-29(31,32)33)22-12-8-14-24(16-22)43-30(34,35)36/h4-17,19H,18H2,1-3H3,(H2,37,38,41).
What are the key properties of 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea?
1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea has a molecular weight of 606.57 g/mol, XLogP of 7.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea is sourced from PubChem (CID 59459229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).