1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-chloro-2,6-difluorophenyl)urea

C28H30ClF2N7O — CID 121469174

IUPAC1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-chloro-2,6-difluorophenyl)urea
SMILESCC(C)CN(CC(C)C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Nc1c(F)cc(Cl)cc1F
InChIInChI=1S/C28H30ClF2N7O/c1-16(2)14-38(15-17(3)4)25-10-9-18(20-7-5-6-8-21(20)27-34-36-37-35-27)11-24(25)32-28(39)33-26-22(30)12-19(29)13-23(26)31/h5-13,16-17H,14-15H2,1-4H3,(H2,32,33,39)(H,34,35,36,37)
InChIKeyCGJGIXJSOWDZIG-UHFFFAOYSA-N
MW554.05 g/mol
LogP7.23
Rot. Bonds9

About 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-chloro-2,6-difluorophenyl)urea

1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-chloro-2,6-difluorophenyl)urea (PubChem CID 121469174) has the molecular formula C28H30ClF2N7O and a molecular weight of 554.05 g/mol. Its IUPAC name is 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-chloro-2,6-difluorophenyl)urea.

Molecular Properties

Compound Name1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-chloro-2,6-difluorophenyl)urea
PubChem CID121469174
Molecular FormulaC28H30ClF2N7O
Molecular Weight554.05 g/mol
Exact Mass553.22
IUPAC Name1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-chloro-2,6-difluorophenyl)urea
SMILESCC(C)CN(CC(C)C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Nc1c(F)cc(Cl)cc1F
InChIInChI=1S/C28H30ClF2N7O/c1-16(2)14-38(15-17(3)4)25-10-9-18(20-7-5-6-8-21(20)27-34-36-37-35-27)11-24(25)32-28(39)33-26-22(30)12-19(29)13-23(26)31/h5-13,16-17H,14-15H2,1-4H3,(H2,32,33,39)(H,34,35,36,37)
InChIKeyCGJGIXJSOWDZIG-UHFFFAOYSA-N
XLogP7.23
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.05
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-cyclohexylurea
CID 121469145
2-(4-chloro-2-fluorophenyl)-N-[2-(2,6-dimethylheptan-4-yl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]acetamide
CID 149058155
1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(2,4-dichlorophenyl)urea
CID 162468387
N-[2-[cyclohexyl(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 121349460
1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121469244
1-[2-[(1-cyclopentyl-2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(2-fluorophenyl)urea
CID 121469234
2-[methyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-N-(2,4,6-trifluorophenyl)acetamide
CID 71010731
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
1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(3-methylphenyl)urea
CID 130221778
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-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121339559
2-[4-[bis(2-methylpropyl)amino]-5-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-fluorophenyl]benzoic acid
CID 121474541

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-chloro-2,6-difluorophenyl)urea?
The IUPAC name of 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-chloro-2,6-difluorophenyl)urea (CID 121469174) is 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-chloro-2,6-difluorophenyl)urea.
What is the SMILES notation for 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-chloro-2,6-difluorophenyl)urea?
The canonical SMILES for 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-chloro-2,6-difluorophenyl)urea is CC(C)CN(CC(C)C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Nc1c(F)cc(Cl)cc1F.
What is the InChIKey of 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-chloro-2,6-difluorophenyl)urea?
The InChIKey is CGJGIXJSOWDZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF2N7O/c1-16(2)14-38(15-17(3)4)25-10-9-18(20-7-5-6-8-21(20)27-34-36-37-35-27)11-24(25)32-28(39)33-26-22(30)12-19(29)13-23(26)31/h5-13,16-17H,14-15H2,1-4H3,(H2,32,33,39)(H,34,35,36,37).
What are the key properties of 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-chloro-2,6-difluorophenyl)urea?
1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-chloro-2,6-difluorophenyl)urea has a molecular weight of 554.05 g/mol, XLogP of 7.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-chloro-2,6-difluorophenyl)urea is sourced from PubChem (CID 121469174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).