1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

C32H23F10N7O — CID 121469113

IUPAC1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(-c2ccccc2-c2nn[nH]n2)ccc1N(CCC(F)(F)F)Cc1ccc(F)cc1C(F)(F)F)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C32H23F10N7O/c33-20-11-9-19(24(16-20)32(40,41)42)17-49(14-13-30(34,35)36)27-12-10-18(21-5-1-2-6-22(21)28-45-47-48-46-28)15-26(27)44-29(50)43-25-8-4-3-7-23(25)31(37,38)39/h1-12,15-16H,13-14,17H2,(H2,43,44,50)(H,45,46,47,48)
InChIKeyJLACCPUUPPPCHJ-UHFFFAOYSA-N
MW711.56 g/mol
LogP9.31
Rot. Bonds9

About 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 121469113) has the molecular formula C32H23F10N7O and a molecular weight of 711.56 g/mol. Its IUPAC name is 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID121469113
Molecular FormulaC32H23F10N7O
Molecular Weight711.56 g/mol
Exact Mass711.18
IUPAC Name1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(-c2ccccc2-c2nn[nH]n2)ccc1N(CCC(F)(F)F)Cc1ccc(F)cc1C(F)(F)F)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C32H23F10N7O/c33-20-11-9-19(24(16-20)32(40,41)42)17-49(14-13-30(34,35)36)27-12-10-18(21-5-1-2-6-22(21)28-45-47-48-46-28)15-26(27)44-29(50)43-25-8-4-3-7-23(25)31(37,38)39/h1-12,15-16H,13-14,17H2,(H2,43,44,50)(H,45,46,47,48)
InChIKeyJLACCPUUPPPCHJ-UHFFFAOYSA-N
XLogP9.31
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.56
LogP ≤ 59.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 121469206
1-[2-[(4-fluorophenyl)methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 121469114
1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-chloro-2,6-difluorophenyl)urea
CID 121469174
N-[2-[cyclohexyl(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 121349460
1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121469018
1-[2-[ethyl(3,3,3-trifluoropropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-(4-methylphenyl)urea
CID 146320646
1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121469244
1-[2-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121339559
N-[2-(dicyclopropylamino)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 157471994
N-[2-[cyclopentyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(4-methylphenyl)acetamide
CID 158702308
2-[methyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-N-(2,4,6-trifluorophenyl)acetamide
CID 71010731
1-[2-[(1-cyclopentyl-2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(2-fluorophenyl)urea
CID 121469234

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 121469113) is 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1cc(-c2ccccc2-c2nn[nH]n2)ccc1N(CCC(F)(F)F)Cc1ccc(F)cc1C(F)(F)F)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is JLACCPUUPPPCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F10N7O/c33-20-11-9-19(24(16-20)32(40,41)42)17-49(14-13-30(34,35)36)27-12-10-18(21-5-1-2-6-22(21)28-45-47-48-46-28)15-26(27)44-29(50)43-25-8-4-3-7-23(25)31(37,38)39/h1-12,15-16H,13-14,17H2,(H2,43,44,50)(H,45,46,47,48).
What are the key properties of 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 711.56 g/mol, XLogP of 9.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 121469113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).