1-methyl-1-(pyridin-3-ylmethyl)-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea

C15H22F3N3O — CID 97340927

IUPAC1-methyl-1-(pyridin-3-ylmethyl)-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea
SMILESCN(Cc1cccnc1)C(=O)N[C@@H](CC(C)(C)C)C(F)(F)F
InChIInChI=1S/C15H22F3N3O/c1-14(2,3)8-12(15(16,17)18)20-13(22)21(4)10-11-6-5-7-19-9-11/h5-7,9,12H,8,10H2,1-4H3,(H,20,22)/t12-/m0/s1
InChIKeyVCMRYUWELCYTNN-LBPRGKRZSA-N
MW317.36 g/mol
LogP3.59
Rot. Bonds4

About 1-methyl-1-(pyridin-3-ylmethyl)-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea

1-methyl-1-(pyridin-3-ylmethyl)-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea (PubChem CID 97340927) has the molecular formula C15H22F3N3O and a molecular weight of 317.36 g/mol. Its IUPAC name is 1-methyl-1-(pyridin-3-ylmethyl)-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea.

Molecular Properties

Compound Name1-methyl-1-(pyridin-3-ylmethyl)-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea
PubChem CID97340927
Molecular FormulaC15H22F3N3O
Molecular Weight317.36 g/mol
Exact Mass317.17
IUPAC Name1-methyl-1-(pyridin-3-ylmethyl)-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea
SMILESCN(Cc1cccnc1)C(=O)N[C@@H](CC(C)(C)C)C(F)(F)F
InChIInChI=1S/C15H22F3N3O/c1-14(2,3)8-12(15(16,17)18)20-13(22)21(4)10-11-6-5-7-19-9-11/h5-7,9,12H,8,10H2,1-4H3,(H,20,22)/t12-/m0/s1
InChIKeyVCMRYUWELCYTNN-LBPRGKRZSA-N
XLogP3.59
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-methyl-1-(pyridin-3-ylmethyl)-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea with MolForge

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Related Compounds

1-methyl-3-propyl-1-(pyridin-3-ylmethyl)urea
CID 78786415
(2R)-5-amino-2-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 107830585
2-(tert-butylamino)-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 78986887
2-chloro-N-[methyl(pyridin-3-ylmethyl)carbamoyl]acetamide
CID 43563856
3-butyl-1-methyl-1-(pyridin-3-ylmethyl)urea
CID 78786414
3-[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]-1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]urea
CID 125438272
3-chloro-N,2,2-trimethyl-N-(pyridin-3-ylmethyl)propanamide
CID 63681105
4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 43563711
N-methyl-2-(methylamino)-N-(pyridin-3-ylmethyl)acetamide
CID 43563676
4-tert-butyl-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 86932717
N-methyl-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 86912439
2-methoxy-3-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]propanoic acid
CID 114144603

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(pyridin-3-ylmethyl)-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea?
The IUPAC name of 1-methyl-1-(pyridin-3-ylmethyl)-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea (CID 97340927) is 1-methyl-1-(pyridin-3-ylmethyl)-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea.
What is the SMILES notation for 1-methyl-1-(pyridin-3-ylmethyl)-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea?
The canonical SMILES for 1-methyl-1-(pyridin-3-ylmethyl)-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea is CN(Cc1cccnc1)C(=O)N[C@@H](CC(C)(C)C)C(F)(F)F.
What is the InChIKey of 1-methyl-1-(pyridin-3-ylmethyl)-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea?
The InChIKey is VCMRYUWELCYTNN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22F3N3O/c1-14(2,3)8-12(15(16,17)18)20-13(22)21(4)10-11-6-5-7-19-9-11/h5-7,9,12H,8,10H2,1-4H3,(H,20,22)/t12-/m0/s1.
What are the key properties of 1-methyl-1-(pyridin-3-ylmethyl)-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea?
1-methyl-1-(pyridin-3-ylmethyl)-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea has a molecular weight of 317.36 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(pyridin-3-ylmethyl)-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea is sourced from PubChem (CID 97340927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).