1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]-1-methylurea

C18H22F2N4O — CID 129392780

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]-1-methylurea
SMILESCN(Cc1nccn1C(F)F)C(=O)N[C@H]1CC(C)(C)c2ccccc21
InChIInChI=1S/C18H22F2N4O/c1-18(2)10-14(12-6-4-5-7-13(12)18)22-17(25)23(3)11-15-21-8-9-24(15)16(19)20/h4-9,14,16H,10-11H2,1-3H3,(H,22,25)/t14-/m0/s1
InChIKeyAMBTXBWJOKZZRC-AWEZNQCLSA-N
MW348.40 g/mol
LogP3.84
Rot. Bonds4

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]-1-methylurea

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]-1-methylurea (PubChem CID 129392780) has the molecular formula C18H22F2N4O and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]-1-methylurea.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]-1-methylurea
PubChem CID129392780
Molecular FormulaC18H22F2N4O
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]-1-methylurea
SMILESCN(Cc1nccn1C(F)F)C(=O)N[C@H]1CC(C)(C)c2ccccc21
InChIInChI=1S/C18H22F2N4O/c1-18(2)10-14(12-6-4-5-7-13(12)18)22-17(25)23(3)11-15-21-8-9-24(15)16(19)20/h4-9,14,16H,10-11H2,1-3H3,(H,22,25)/t14-/m0/s1
InChIKeyAMBTXBWJOKZZRC-AWEZNQCLSA-N
XLogP3.84
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 86999028
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CID 86998907
2,2-dichloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,1-dimethylcyclopropane-1-carboxamide
CID 134050130
3-[2-(benzenesulfonyl)ethyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea
CID 87038968
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylnaphthalene-2-carboxamide
CID 38342160
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(3-phenothiazin-10-ylpropyl)urea
CID 78891238
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methylurea
CID 38216175
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 87003618
1-amino-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylcyclohexane-1-carboxamide;dihydrochloride
CID 119853720
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-(furan-2-yl)-N-methylcyclopropane-1-carboxamide
CID 86852731
(2R)-2-amino-N-(3,3-dimethyl-1,2-dihydroinden-1-yl)propanamide
CID 120873256
tert-butyl N-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 78848789

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]-1-methylurea?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]-1-methylurea (CID 129392780) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]-1-methylurea.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]-1-methylurea?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]-1-methylurea is CN(Cc1nccn1C(F)F)C(=O)N[C@H]1CC(C)(C)c2ccccc21.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]-1-methylurea?
The InChIKey is AMBTXBWJOKZZRC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22F2N4O/c1-18(2)10-14(12-6-4-5-7-13(12)18)22-17(25)23(3)11-15-21-8-9-24(15)16(19)20/h4-9,14,16H,10-11H2,1-3H3,(H,22,25)/t14-/m0/s1.
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]-1-methylurea?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]-1-methylurea has a molecular weight of 348.40 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]-1-methylurea is sourced from PubChem (CID 129392780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).