1-[(2S,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea

C23H21F4N3O2 — CID 45381057

IUPAC1-[(2S,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
SMILESCc1cc2c(NC(=O)N[C@@H]3C[C@@](C)(CF)Oc4cc(C(F)(F)F)ccc43)cccc2cn1
InChIInChI=1S/C23H21F4N3O2/c1-13-8-17-14(11-28-13)4-3-5-18(17)29-21(31)30-19-10-22(2,12-24)32-20-9-15(23(25,26)27)6-7-16(19)20/h3-9,11,19H,10,12H2,1-2H3,(H2,29,30,31)/t19-,22+/m1/s1
InChIKeyOQCVQKUNRCWCCD-KNQAVFIVSA-N
MW447.43 g/mol
LogP5.94
Rot. Bonds3

About 1-[(2S,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea

1-[(2S,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea (PubChem CID 45381057) has the molecular formula C23H21F4N3O2 and a molecular weight of 447.43 g/mol. Its IUPAC name is 1-[(2S,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[(2S,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
PubChem CID45381057
Molecular FormulaC23H21F4N3O2
Molecular Weight447.43 g/mol
Exact Mass447.16
IUPAC Name1-[(2S,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
SMILESCc1cc2c(NC(=O)N[C@@H]3C[C@@](C)(CF)Oc4cc(C(F)(F)F)ccc43)cccc2cn1
InChIInChI=1S/C23H21F4N3O2/c1-13-8-17-14(11-28-13)4-3-5-18(17)29-21(31)30-19-10-22(2,12-24)32-20-9-15(23(25,26)27)6-7-16(19)20/h3-9,11,19H,10,12H2,1-2H3,(H2,29,30,31)/t19-,22+/m1/s1
InChIKeyOQCVQKUNRCWCCD-KNQAVFIVSA-N
XLogP5.94
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.43
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)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-[(4R)-2,2-bis(fluoromethyl)-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 46191563
1-[(4R)-8-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 46191504
1-[(4R)-7-chloro-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 25263543
1-(3-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea
CID 10250441
1-[(4R)-7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(6-chloro-3-methylisoquinolin-5-yl)urea
CID 118711978
1-[(4-tert-butylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea
CID 11725268
1-[(2R,4R)-7-chloro-2-(fluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea
CID 71612293
1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea
CID 25265198
1-(7-tert-butylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)-3-(1H-indazol-4-yl)urea
CID 24804626
4-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylic acid
CID 151849875
1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea
CID 68952643
1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamothioylamino)naphthalen-1-yl]urea;1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamoylamino)naphthalen-1-yl]urea
CID 159335997

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea?
The IUPAC name of 1-[(2S,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea (CID 45381057) is 1-[(2S,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea.
What is the SMILES notation for 1-[(2S,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea?
The canonical SMILES for 1-[(2S,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea is Cc1cc2c(NC(=O)N[C@@H]3C[C@@](C)(CF)Oc4cc(C(F)(F)F)ccc43)cccc2cn1.
What is the InChIKey of 1-[(2S,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea?
The InChIKey is OQCVQKUNRCWCCD-KNQAVFIVSA-N. The full InChI is InChI=1S/C23H21F4N3O2/c1-13-8-17-14(11-28-13)4-3-5-18(17)29-21(31)30-19-10-22(2,12-24)32-20-9-15(23(25,26)27)6-7-16(19)20/h3-9,11,19H,10,12H2,1-2H3,(H2,29,30,31)/t19-,22+/m1/s1.
What are the key properties of 1-[(2S,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea?
1-[(2S,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea has a molecular weight of 447.43 g/mol, XLogP of 5.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea is sourced from PubChem (CID 45381057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).