1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea

C18H17ClF3N3O — CID 54162775

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
SMILESCN1CCc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2C1
InChIInChI=1S/C18H17ClF3N3O/c1-25-7-6-11-2-4-14(8-12(11)10-25)23-17(26)24-16-9-13(18(20,21)22)3-5-15(16)19/h2-5,8-9H,6-7,10H2,1H3,(H2,23,24,26)
InChIKeyOPOZUBDDDNSMPC-UHFFFAOYSA-N
MW383.80 g/mol
LogP4.99
Rot. Bonds2

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea (PubChem CID 54162775) has the molecular formula C18H17ClF3N3O and a molecular weight of 383.80 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
PubChem CID54162775
Molecular FormulaC18H17ClF3N3O
Molecular Weight383.80 g/mol
Exact Mass383.10
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
SMILESCN1CCc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2C1
InChIInChI=1S/C18H17ClF3N3O/c1-25-7-6-11-2-4-14(8-12(11)10-25)23-17(26)24-16-9-13(18(20,21)22)3-5-15(16)19/h2-5,8-9H,6-7,10H2,1H3,(H2,23,24,26)
InChIKeyOPOZUBDDDNSMPC-UHFFFAOYSA-N
XLogP4.99
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.80
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
1-(4-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17300332
1-(3-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
CID 54022788
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108960805
6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 140590679
(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 25359721
1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 17262540
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide
CID 16942827
1-(3-benzoylphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
CID 44533311
N-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
CID 25298907
benzamide;4-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,5-bis(trifluoromethyl)benzamide
CID 157299761
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea (CID 54162775) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea is CN1CCc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2C1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea?
The InChIKey is OPOZUBDDDNSMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O/c1-25-7-6-11-2-4-14(8-12(11)10-25)23-17(26)24-16-9-13(18(20,21)22)3-5-15(16)19/h2-5,8-9H,6-7,10H2,1H3,(H2,23,24,26).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea has a molecular weight of 383.80 g/mol, XLogP of 4.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea is sourced from PubChem (CID 54162775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).