1-[[1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea

C28H38F3N3O — CID 10368276

IUPAC1-[[1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2C(F)(F)F)CCCC1
InChIInChI=1S/C28H38F3N3O/c1-18(2)21-10-9-11-22(19(3)4)25(21)33-26(35)32-17-27(14-7-8-15-27)23-13-12-20(34(5)6)16-24(23)28(29,30)31/h9-13,16,18-19H,7-8,14-15,17H2,1-6H3,(H2,32,33,35)
InChIKeyNKORAYXECOPIKO-UHFFFAOYSA-N
MW489.63 g/mol
LogP7.65
Rot. Bonds7

About 1-[[1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[[1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 10368276) has the molecular formula C28H38F3N3O and a molecular weight of 489.63 g/mol. Its IUPAC name is 1-[[1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID10368276
Molecular FormulaC28H38F3N3O
Molecular Weight489.63 g/mol
Exact Mass489.30
IUPAC Name1-[[1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2C(F)(F)F)CCCC1
InChIInChI=1S/C28H38F3N3O/c1-18(2)21-10-9-11-22(19(3)4)25(21)33-26(35)32-17-27(14-7-8-15-27)23-13-12-20(34(5)6)16-24(23)28(29,30)31/h9-13,16,18-19H,7-8,14-15,17H2,1-6H3,(H2,32,33,35)
InChIKeyNKORAYXECOPIKO-UHFFFAOYSA-N
XLogP7.65
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.63
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[[1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea with MolForge

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Related Compounds

Atglistatin
CID 71699712
N-(2,6-bis(1-methylethyl)phenyl)-N'-((1-(4-(dimethylamino)phenyl)cyclopentyl)methyl)urea hydrochloride
CID 131678
Nevanimibe
CID 131679
1-Benzyl-3-(2,4-xylyl)urea
CID 4612352
N-(3,4-dimethylphenyl)-3-phenylpyrrolidine-1-carboxamide
CID 5065354
N-benzyl-N'-(2,6-diisopropylphenyl)urea
CID 3264100
(4aS,9bR)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 663695
N-(2,6-Diisopropylphenyl)-N'-[(1-phenylcyclopentyl)methyl]urea
CID 9929678
1-(2,6-Diisopropyl-phenyl)-3-(1-p-tolyl-cyclopentylmethyl)-urea
CID 10000614
1-[1-(4-Amino-phenyl)-cyclopentylmethyl]-3-(2,6-diisopropyl-phenyl)-urea
CID 10046111
1-(1-{4-[Bis-(2-hydroxy-ethyl)-amino]-phenyl}-cyclopentylmethyl)-3-(2,6-diisopropyl-phenyl)-urea
CID 10073958
1-(2,6-Diisopropyl-phenyl)-3-(1-o-tolyl-cyclopentylmethyl)-urea
CID 10091938

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[[1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 10368276) is 1-[[1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[[1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[[1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2C(F)(F)F)CCCC1.
What is the InChIKey of 1-[[1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is NKORAYXECOPIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N3O/c1-18(2)21-10-9-11-22(19(3)4)25(21)33-26(35)32-17-27(14-7-8-15-27)23-13-12-20(34(5)6)16-24(23)28(29,30)31/h9-13,16,18-19H,7-8,14-15,17H2,1-6H3,(H2,32,33,35).
What are the key properties of 1-[[1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[[1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 489.63 g/mol, XLogP of 7.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 10368276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).