1-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-3-(2,4,5-trifluorophenyl)urea

C18H20F3N3O — CID 97259038

IUPAC1-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-3-(2,4,5-trifluorophenyl)urea
SMILESC[C@H](CN(C)Cc1ccccc1)NC(=O)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C18H20F3N3O/c1-12(10-24(2)11-13-6-4-3-5-7-13)22-18(25)23-17-9-15(20)14(19)8-16(17)21/h3-9,12H,10-11H2,1-2H3,(H2,22,23,25)/t12-/m1/s1
InChIKeySMUOVCWKMJTHJN-GFCCVEGCSA-N
MW351.37 g/mol
LogP3.75
Rot. Bonds6

About 1-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-3-(2,4,5-trifluorophenyl)urea

1-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-3-(2,4,5-trifluorophenyl)urea (PubChem CID 97259038) has the molecular formula C18H20F3N3O and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-3-(2,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-3-(2,4,5-trifluorophenyl)urea
PubChem CID97259038
Molecular FormulaC18H20F3N3O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Name1-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-3-(2,4,5-trifluorophenyl)urea
SMILESC[C@H](CN(C)Cc1ccccc1)NC(=O)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C18H20F3N3O/c1-12(10-24(2)11-13-6-4-3-5-7-13)22-18(25)23-17-9-15(20)14(19)8-16(17)21/h3-9,12H,10-11H2,1-2H3,(H2,22,23,25)/t12-/m1/s1
InChIKeySMUOVCWKMJTHJN-GFCCVEGCSA-N
XLogP3.75
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[1-[benzyl(methyl)amino]propan-2-ylamino]-6-fluorophenyl]ethanone
CID 133435868
(2R)-2-[(2,4,5-trifluorophenyl)carbamoylamino]propanoic acid
CID 78917560
2-amino-N-[1-[benzyl(methyl)amino]propan-2-yl]-3-methoxypropanamide
CID 120994064
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-6-fluorobenzoic acid
CID 82939627
2-[benzyl(methyl)amino]-N-(2-fluoro-4-methylphenyl)acetamide
CID 8901380
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-fluorobenzoic acid
CID 82937403
N-[5-[2-[benzyl(methyl)amino]-1-hydroxyethyl]-2,4-difluorophenyl]methanesulfonamide
CID 18958084
2-[benzyl(methyl)amino]-N-propan-2-ylacetamide
CID 54808895
2-[[3-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122014573
(4R)-N-[(2S)-1-[benzyl(methyl)amino]propan-2-yl]-2-oxo-1,3-thiazolidine-4-carboxamide
CID 124614611
(2R)-2-[benzyl(methyl)amino]-N-(3,4-difluorophenyl)propanamide
CID 9274686
2-(aminomethyl)-3-methyl-N-(2,4,5-trifluorophenyl)butanamide
CID 62814873

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The IUPAC name of 1-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-3-(2,4,5-trifluorophenyl)urea (CID 97259038) is 1-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-3-(2,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-3-(2,4,5-trifluorophenyl)urea is C[C@H](CN(C)Cc1ccccc1)NC(=O)Nc1cc(F)c(F)cc1F.
What is the InChIKey of 1-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The InChIKey is SMUOVCWKMJTHJN-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20F3N3O/c1-12(10-24(2)11-13-6-4-3-5-7-13)22-18(25)23-17-9-15(20)14(19)8-16(17)21/h3-9,12H,10-11H2,1-2H3,(H2,22,23,25)/t12-/m1/s1.
What are the key properties of 1-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-3-(2,4,5-trifluorophenyl)urea?
1-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-3-(2,4,5-trifluorophenyl)urea has a molecular weight of 351.37 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-3-(2,4,5-trifluorophenyl)urea is sourced from PubChem (CID 97259038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).