1-cyclohexyl-3-[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-prop-2-ynylurea

C20H25F3N2O2 — CID 95771613

IUPAC1-cyclohexyl-3-[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-prop-2-ynylurea
SMILESC#CCN(C(=O)N[C@H](COC)c1cccc(C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C20H25F3N2O2/c1-3-12-25(17-10-5-4-6-11-17)19(26)24-18(14-27-2)15-8-7-9-16(13-15)20(21,22)23/h1,7-9,13,17-18H,4-6,10-12,14H2,2H3,(H,24,26)/t18-/m1/s1
InChIKeySTZLQQDFNUZHIH-GOSISDBHSA-N
MW382.43 g/mol
LogP4.37
Rot. Bonds6

About 1-cyclohexyl-3-[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-prop-2-ynylurea

1-cyclohexyl-3-[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-prop-2-ynylurea (PubChem CID 95771613) has the molecular formula C20H25F3N2O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-prop-2-ynylurea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-prop-2-ynylurea
PubChem CID95771613
Molecular FormulaC20H25F3N2O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name1-cyclohexyl-3-[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-prop-2-ynylurea
SMILESC#CCN(C(=O)N[C@H](COC)c1cccc(C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C20H25F3N2O2/c1-3-12-25(17-10-5-4-6-11-17)19(26)24-18(14-27-2)15-8-7-9-16(13-15)20(21,22)23/h1,7-9,13,17-18H,4-6,10-12,14H2,2H3,(H,24,26)/t18-/m1/s1
InChIKeySTZLQQDFNUZHIH-GOSISDBHSA-N
XLogP4.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-5-oxopyrrolidine-2-carboxamide
CID 95771540
N-[(1R)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]oxazinane-2-carboxamide
CID 124847956
N-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-(N-methylanilino)acetamide
CID 86971896
1-cyclohexyl-3-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-1-prop-2-ynylurea
CID 95241425
1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 111455621
2-amino-N-[cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]-3-methoxypropanamide
CID 120993900
N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexanecarboxamide
CID 112764056
1-(1-benzylpiperidin-4-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 86972447
N-[(2S)-2-acetamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 124589498
N-[2-acetamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 122155992
N-[(2R)-2-acetamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 124589497
methyl 2-(cyclopentylamino)-2-[3-(trifluoromethyl)phenyl]acetate
CID 60998889

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-prop-2-ynylurea?
The IUPAC name of 1-cyclohexyl-3-[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-prop-2-ynylurea (CID 95771613) is 1-cyclohexyl-3-[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-prop-2-ynylurea.
What is the SMILES notation for 1-cyclohexyl-3-[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-prop-2-ynylurea?
The canonical SMILES for 1-cyclohexyl-3-[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-prop-2-ynylurea is C#CCN(C(=O)N[C@H](COC)c1cccc(C(F)(F)F)c1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-prop-2-ynylurea?
The InChIKey is STZLQQDFNUZHIH-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25F3N2O2/c1-3-12-25(17-10-5-4-6-11-17)19(26)24-18(14-27-2)15-8-7-9-16(13-15)20(21,22)23/h1,7-9,13,17-18H,4-6,10-12,14H2,2H3,(H,24,26)/t18-/m1/s1.
What are the key properties of 1-cyclohexyl-3-[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-prop-2-ynylurea?
1-cyclohexyl-3-[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-prop-2-ynylurea has a molecular weight of 382.43 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-prop-2-ynylurea is sourced from PubChem (CID 95771613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).