1-(1-cyclopropylethyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea

C16H21F3N2O2 — CID 87006788

IUPAC1-(1-cyclopropylethyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea
SMILESCC(C1CC1)N(C)C(=O)NCCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H21F3N2O2/c1-11(13-5-6-13)21(2)15(22)20-10-9-12-3-7-14(8-4-12)23-16(17,18)19/h3-4,7-8,11,13H,5-6,9-10H2,1-2H3,(H,20,22)
InChIKeyPKFMBZKHOCRRES-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.57
Rot. Bonds6

About 1-(1-cyclopropylethyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea

1-(1-cyclopropylethyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea (PubChem CID 87006788) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 1-(1-cyclopropylethyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(1-cyclopropylethyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea
PubChem CID87006788
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name1-(1-cyclopropylethyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea
SMILESCC(C1CC1)N(C)C(=O)NCCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H21F3N2O2/c1-11(13-5-6-13)21(2)15(22)20-10-9-12-3-7-14(8-4-12)23-16(17,18)19/h3-4,7-8,11,13H,5-6,9-10H2,1-2H3,(H,20,22)
InChIKeyPKFMBZKHOCRRES-UHFFFAOYSA-N
XLogP3.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[cyclopropyl(1-cyclopropylethyl)amino]-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 78896739
2-[1-cyclopropylethyl(methyl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 134022522
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 55696660
(2R)-2-(1,2,4-triazol-1-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide
CID 94029323
1-(cyclopropylmethyl)-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111867838
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8661645
2-[cyclopropyl-[2-(4-methoxyphenyl)ethylcarbamoyl]amino]acetic acid
CID 61182104
2-[cyclopropyl-[3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid
CID 119203206
2-methyl-N-[3-oxo-3-[2-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]cyclopropane-1-carboxamide
CID 47043798
3-amino-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide;hydrochloride
CID 119288366
3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid
CID 122019413
2-methyl-1-(2-methylpropyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111180341

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropylethyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea?
The IUPAC name of 1-(1-cyclopropylethyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea (CID 87006788) is 1-(1-cyclopropylethyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea.
What is the SMILES notation for 1-(1-cyclopropylethyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea?
The canonical SMILES for 1-(1-cyclopropylethyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea is CC(C1CC1)N(C)C(=O)NCCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(1-cyclopropylethyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea?
The InChIKey is PKFMBZKHOCRRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-11(13-5-6-13)21(2)15(22)20-10-9-12-3-7-14(8-4-12)23-16(17,18)19/h3-4,7-8,11,13H,5-6,9-10H2,1-2H3,(H,20,22).
What are the key properties of 1-(1-cyclopropylethyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea?
1-(1-cyclopropylethyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea has a molecular weight of 330.35 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylethyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea is sourced from PubChem (CID 87006788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).