1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea

C19H28F3N3O2 — CID 75457805

IUPAC1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea
SMILESCOc1cccc(C(CNC(=O)NC(C2CCCC2)C(F)(F)F)N(C)C)c1
InChIInChI=1S/C19H28F3N3O2/c1-25(2)16(14-9-6-10-15(11-14)27-3)12-23-18(26)24-17(19(20,21)22)13-7-4-5-8-13/h6,9-11,13,16-17H,4-5,7-8,12H2,1-3H3,(H2,23,24,26)
InChIKeyPTZHQACVTIICRH-UHFFFAOYSA-N
MW387.45 g/mol
LogP3.72
Rot. Bonds7

About 1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea

1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea (PubChem CID 75457805) has the molecular formula C19H28F3N3O2 and a molecular weight of 387.45 g/mol. Its IUPAC name is 1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea
PubChem CID75457805
Molecular FormulaC19H28F3N3O2
Molecular Weight387.45 g/mol
Exact Mass387.21
IUPAC Name1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea
SMILESCOc1cccc(C(CNC(=O)NC(C2CCCC2)C(F)(F)F)N(C)C)c1
InChIInChI=1S/C19H28F3N3O2/c1-25(2)16(14-9-6-10-15(11-14)27-3)12-23-18(26)24-17(19(20,21)22)13-7-4-5-8-13/h6,9-11,13,16-17H,4-5,7-8,12H2,1-3H3,(H2,23,24,26)
InChIKeyPTZHQACVTIICRH-UHFFFAOYSA-N
XLogP3.72
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopentyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]acetamide
CID 51186688
1-[3-[cyclohexyl(methyl)amino]propyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea
CID 78879244
(2R)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]piperidine-2-carboxamide;dihydrochloride
CID 119830989
N'-cyclopentyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 43177820
2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]carbamoylamino]acetic acid
CID 43445772
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 79203822
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-pyrrolidin-2-ylacetamide
CID 119831071
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 11933483
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 11933481
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 51186668
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 51186682
(2S,4S)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 120631312

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea (CID 75457805) is 1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea is COc1cccc(C(CNC(=O)NC(C2CCCC2)C(F)(F)F)N(C)C)c1.
What is the InChIKey of 1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea?
The InChIKey is PTZHQACVTIICRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N3O2/c1-25(2)16(14-9-6-10-15(11-14)27-3)12-23-18(26)24-17(19(20,21)22)13-7-4-5-8-13/h6,9-11,13,16-17H,4-5,7-8,12H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea?
1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea has a molecular weight of 387.45 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 75457805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).