1-[(1S)-1-cyclopropylethyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]urea

C19H25F3N2O2 — CID 94656629

IUPAC1-[(1S)-1-cyclopropylethyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]urea
SMILESC[C@H](NC(=O)NCC1(c2cccc(C(F)(F)F)c2)CCOCC1)C1CC1
InChIInChI=1S/C19H25F3N2O2/c1-13(14-5-6-14)24-17(25)23-12-18(7-9-26-10-8-18)15-3-2-4-16(11-15)19(20,21)22/h2-4,11,13-14H,5-10,12H2,1H3,(H2,23,24,25)/t13-/m0/s1
InChIKeyJVJXIILMDBTEEA-ZDUSSCGKSA-N
MW370.42 g/mol
LogP3.85
Rot. Bonds5

About 1-[(1S)-1-cyclopropylethyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]urea

1-[(1S)-1-cyclopropylethyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]urea (PubChem CID 94656629) has the molecular formula C19H25F3N2O2 and a molecular weight of 370.42 g/mol. Its IUPAC name is 1-[(1S)-1-cyclopropylethyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-cyclopropylethyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]urea
PubChem CID94656629
Molecular FormulaC19H25F3N2O2
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Name1-[(1S)-1-cyclopropylethyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]urea
SMILESC[C@H](NC(=O)NCC1(c2cccc(C(F)(F)F)c2)CCOCC1)C1CC1
InChIInChI=1S/C19H25F3N2O2/c1-13(14-5-6-14)24-17(25)23-12-18(7-9-26-10-8-18)15-3-2-4-16(11-15)19(20,21)22/h2-4,11,13-14H,5-10,12H2,1H3,(H2,23,24,25)/t13-/m0/s1
InChIKeyJVJXIILMDBTEEA-ZDUSSCGKSA-N
XLogP3.85
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(1S)-1-cyclopropylethyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]urea with MolForge

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Related Compounds

1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 110934549
4-amino-3-methoxy-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]butanamide
CID 120590246
2-ethyl-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-1,3-thiazole-5-carboxamide
CID 48579909
3-amino-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]cyclohexane-1-carboxamide
CID 119749716
2,4-dimethyl-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-1,3-thiazole-5-carboxamide
CID 56798727
1-ethyl-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]piperidine-2-carboxamide
CID 126770138
1-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]urea
CID 146096591
(2S,4S)-2-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 120630724
2-methyl-1-propyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111225219
3-amino-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]butanamide
CID 119772778
N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-6-azaspiro[3.4]octane-6-carboxamide
CID 126780903
2-[[ethylamino-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111365303

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclopropylethyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]urea?
The IUPAC name of 1-[(1S)-1-cyclopropylethyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]urea (CID 94656629) is 1-[(1S)-1-cyclopropylethyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]urea.
What is the SMILES notation for 1-[(1S)-1-cyclopropylethyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]urea?
The canonical SMILES for 1-[(1S)-1-cyclopropylethyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]urea is C[C@H](NC(=O)NCC1(c2cccc(C(F)(F)F)c2)CCOCC1)C1CC1.
What is the InChIKey of 1-[(1S)-1-cyclopropylethyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]urea?
The InChIKey is JVJXIILMDBTEEA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25F3N2O2/c1-13(14-5-6-14)24-17(25)23-12-18(7-9-26-10-8-18)15-3-2-4-16(11-15)19(20,21)22/h2-4,11,13-14H,5-10,12H2,1H3,(H2,23,24,25)/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-cyclopropylethyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]urea?
1-[(1S)-1-cyclopropylethyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]urea has a molecular weight of 370.42 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclopropylethyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]urea is sourced from PubChem (CID 94656629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).