1,1-dimethyl-3-[4-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]cyclohexyl]urea

C21H30F3N3O — CID 146025783

IUPAC1,1-dimethyl-3-[4-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]cyclohexyl]urea
SMILESCN(C)C(=O)NC1CCC(CCN2CCc3cccc(C(F)(F)F)c3C2)CC1
InChIInChI=1S/C21H30F3N3O/c1-26(2)20(28)25-17-8-6-15(7-9-17)10-12-27-13-11-16-4-3-5-19(18(16)14-27)21(22,23)24/h3-5,15,17H,6-14H2,1-2H3,(H,25,28)
InChIKeyKECLJXDGQOFDIE-UHFFFAOYSA-N
MW397.49 g/mol
LogP4.28
Rot. Bonds4

About 1,1-dimethyl-3-[4-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]cyclohexyl]urea

1,1-dimethyl-3-[4-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]cyclohexyl]urea (PubChem CID 146025783) has the molecular formula C21H30F3N3O and a molecular weight of 397.49 g/mol. Its IUPAC name is 1,1-dimethyl-3-[4-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]cyclohexyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[4-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]cyclohexyl]urea
PubChem CID146025783
Molecular FormulaC21H30F3N3O
Molecular Weight397.49 g/mol
Exact Mass397.23
IUPAC Name1,1-dimethyl-3-[4-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]cyclohexyl]urea
SMILESCN(C)C(=O)NC1CCC(CCN2CCc3cccc(C(F)(F)F)c3C2)CC1
InChIInChI=1S/C21H30F3N3O/c1-26(2)20(28)25-17-8-6-15(7-9-17)10-12-27-13-11-16-4-3-5-19(18(16)14-27)21(22,23)24/h3-5,15,17H,6-14H2,1-2H3,(H,25,28)
InChIKeyKECLJXDGQOFDIE-UHFFFAOYSA-N
XLogP4.28
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,1-dimethyl-3-[4-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]cyclohexyl]urea with MolForge

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Related Compounds

Vestipitant
CID 9832383
4-benzhydryl-N-butylpiperazine-1-carboxamide
CID 2809754
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11675645
2-(N-Butylcarbamoyl)-1,2,3,4-tetrahydroisoquinoline
CID 2900185
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 9872808
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 10152974
(2S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 24969353
acetic acid;(2S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44138691
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44140365
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 51002992
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(cyclopropylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 51002995
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-(2-methoxyethylamino)-N-methylpiperidine-1-carboxamide
CID 51003053

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[4-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]cyclohexyl]urea?
The IUPAC name of 1,1-dimethyl-3-[4-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]cyclohexyl]urea (CID 146025783) is 1,1-dimethyl-3-[4-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]cyclohexyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[4-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]cyclohexyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[4-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]cyclohexyl]urea is CN(C)C(=O)NC1CCC(CCN2CCc3cccc(C(F)(F)F)c3C2)CC1.
What is the InChIKey of 1,1-dimethyl-3-[4-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]cyclohexyl]urea?
The InChIKey is KECLJXDGQOFDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N3O/c1-26(2)20(28)25-17-8-6-15(7-9-17)10-12-27-13-11-16-4-3-5-19(18(16)14-27)21(22,23)24/h3-5,15,17H,6-14H2,1-2H3,(H,25,28).
What are the key properties of 1,1-dimethyl-3-[4-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]cyclohexyl]urea?
1,1-dimethyl-3-[4-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]cyclohexyl]urea has a molecular weight of 397.49 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[4-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]cyclohexyl]urea is sourced from PubChem (CID 146025783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).