1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[3-(hydroxymethyl)pentan-3-yl]urea

C16H24F3N3O2 — CID 111754586

IUPAC1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[3-(hydroxymethyl)pentan-3-yl]urea
SMILESCCC(CC)(CO)NC(=O)Nc1ccc(N(C)C)cc1C(F)(F)F
InChIInChI=1S/C16H24F3N3O2/c1-5-15(6-2,10-23)21-14(24)20-13-8-7-11(22(3)4)9-12(13)16(17,18)19/h7-9,23H,5-6,10H2,1-4H3,(H2,20,21,24)
InChIKeyDQHHTEADEITKFH-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.44
Rot. Bonds6

About 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[3-(hydroxymethyl)pentan-3-yl]urea

1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[3-(hydroxymethyl)pentan-3-yl]urea (PubChem CID 111754586) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[3-(hydroxymethyl)pentan-3-yl]urea.

Molecular Properties

Compound Name1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[3-(hydroxymethyl)pentan-3-yl]urea
PubChem CID111754586
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC Name1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[3-(hydroxymethyl)pentan-3-yl]urea
SMILESCCC(CC)(CO)NC(=O)Nc1ccc(N(C)C)cc1C(F)(F)F
InChIInChI=1S/C16H24F3N3O2/c1-5-15(6-2,10-23)21-14(24)20-13-8-7-11(22(3)4)9-12(13)16(17,18)19/h7-9,23H,5-6,10H2,1-4H3,(H2,20,21,24)
InChIKeyDQHHTEADEITKFH-UHFFFAOYSA-N
XLogP3.44
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea
CID 62521942
2-(4-bromophenyl)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]acetamide
CID 46426398
1-(5-chloro-2-fluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea
CID 111925894
N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-phenoxypropanamide
CID 43068367
(E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 46426354
2-bromo-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 43068432
1-[3-[ethyl(methyl)amino]phenyl]-3-[3-(hydroxymethyl)pentan-3-yl]urea
CID 111926234
1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea
CID 94653142
(E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-naphthalen-1-ylprop-2-enamide
CID 46426235
N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(3-methylphenoxy)acetamide
CID 46426415
3,5-dichloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 55864931
N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 55642613

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[3-(hydroxymethyl)pentan-3-yl]urea?
The IUPAC name of 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[3-(hydroxymethyl)pentan-3-yl]urea (CID 111754586) is 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[3-(hydroxymethyl)pentan-3-yl]urea.
What is the SMILES notation for 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[3-(hydroxymethyl)pentan-3-yl]urea?
The canonical SMILES for 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[3-(hydroxymethyl)pentan-3-yl]urea is CCC(CC)(CO)NC(=O)Nc1ccc(N(C)C)cc1C(F)(F)F.
What is the InChIKey of 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[3-(hydroxymethyl)pentan-3-yl]urea?
The InChIKey is DQHHTEADEITKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2/c1-5-15(6-2,10-23)21-14(24)20-13-8-7-11(22(3)4)9-12(13)16(17,18)19/h7-9,23H,5-6,10H2,1-4H3,(H2,20,21,24).
What are the key properties of 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[3-(hydroxymethyl)pentan-3-yl]urea?
1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[3-(hydroxymethyl)pentan-3-yl]urea has a molecular weight of 347.38 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[3-(hydroxymethyl)pentan-3-yl]urea is sourced from PubChem (CID 111754586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).