1-[2-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea

C31H26ClF3N6O2 — CID 121339559

IUPAC1-[2-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)ccc2OC(CCC(F)(F)F)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H26ClF3N6O2/c1-19-6-13-23(14-7-19)36-30(42)37-26-18-21(24-4-2-3-5-25(24)29-38-40-41-39-29)10-15-28(26)43-27(16-17-31(33,34)35)20-8-11-22(32)12-9-20/h2-15,18,27H,16-17H2,1H3,(H2,36,37,42)(H,38,39,40,41)
InChIKeyKWQXAWROYGILKI-UHFFFAOYSA-N
MW607.04 g/mol
LogP8.60
Rot. Bonds9

About 1-[2-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea

1-[2-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea (PubChem CID 121339559) has the molecular formula C31H26ClF3N6O2 and a molecular weight of 607.04 g/mol. Its IUPAC name is 1-[2-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
PubChem CID121339559
Molecular FormulaC31H26ClF3N6O2
Molecular Weight607.04 g/mol
Exact Mass606.18
IUPAC Name1-[2-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)ccc2OC(CCC(F)(F)F)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H26ClF3N6O2/c1-19-6-13-23(14-7-19)36-30(42)37-26-18-21(24-4-2-3-5-25(24)29-38-40-41-39-29)10-15-28(26)43-27(16-17-31(33,34)35)20-8-11-22(32)12-9-20/h2-15,18,27H,16-17H2,1H3,(H2,36,37,42)(H,38,39,40,41)
InChIKeyKWQXAWROYGILKI-UHFFFAOYSA-N
XLogP8.60
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.04
LogP ≤ 58.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[1-(2-chlorophenyl)butoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121339560
2-[4-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121339558
1-(4-methylphenyl)-3-[2-phenylmethoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
CID 86764419
1-(4-methylphenyl)-3-[3-(1-phenylprop-2-enyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]urea
CID 121339544
1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121469244
1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121469018
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-(4-chlorophenyl)-3-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
CID 121339573
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-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-chloro-2,6-difluorophenyl)urea
CID 121469174
1-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 170434313
1-[(2S,3R)-2-ethenyl-3-phenyl-5-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methylphenyl)urea
CID 146309996

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[2-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea (CID 121339559) is 1-[2-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[2-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[2-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)ccc2OC(CCC(F)(F)F)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[2-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea?
The InChIKey is KWQXAWROYGILKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF3N6O2/c1-19-6-13-23(14-7-19)36-30(42)37-26-18-21(24-4-2-3-5-25(24)29-38-40-41-39-29)10-15-28(26)43-27(16-17-31(33,34)35)20-8-11-22(32)12-9-20/h2-15,18,27H,16-17H2,1H3,(H2,36,37,42)(H,38,39,40,41).
What are the key properties of 1-[2-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea?
1-[2-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea has a molecular weight of 607.04 g/mol, XLogP of 8.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 121339559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).