N-[3-[[[[1-(difluoromethyl)imidazol-2-yl]methyl-methylcarbamoyl]amino]methyl]phenyl]-2-methylbutanamide

C19H25F2N5O2 — CID 87008104

IUPACN-[3-[[[[1-(difluoromethyl)imidazol-2-yl]methyl-methylcarbamoyl]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)N(C)Cc2nccn2C(F)F)c1
InChIInChI=1S/C19H25F2N5O2/c1-4-13(2)17(27)24-15-7-5-6-14(10-15)11-23-19(28)25(3)12-16-22-8-9-26(16)18(20)21/h5-10,13,18H,4,11-12H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyRXGYLJSFICBQNT-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.60
Rot. Bonds8

About N-[3-[[[[1-(difluoromethyl)imidazol-2-yl]methyl-methylcarbamoyl]amino]methyl]phenyl]-2-methylbutanamide

N-[3-[[[[1-(difluoromethyl)imidazol-2-yl]methyl-methylcarbamoyl]amino]methyl]phenyl]-2-methylbutanamide (PubChem CID 87008104) has the molecular formula C19H25F2N5O2 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[3-[[[[1-(difluoromethyl)imidazol-2-yl]methyl-methylcarbamoyl]amino]methyl]phenyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[[[1-(difluoromethyl)imidazol-2-yl]methyl-methylcarbamoyl]amino]methyl]phenyl]-2-methylbutanamide
PubChem CID87008104
Molecular FormulaC19H25F2N5O2
Molecular Weight393.44 g/mol
Exact Mass393.20
IUPAC NameN-[3-[[[[1-(difluoromethyl)imidazol-2-yl]methyl-methylcarbamoyl]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)N(C)Cc2nccn2C(F)F)c1
InChIInChI=1S/C19H25F2N5O2/c1-4-13(2)17(27)24-15-7-5-6-14(10-15)11-23-19(28)25(3)12-16-22-8-9-26(16)18(20)21/h5-10,13,18H,4,11-12H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyRXGYLJSFICBQNT-UHFFFAOYSA-N
XLogP3.60
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methylurea
CID 38216175
(2R)-N-(3-cyanophenyl)-2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanamide
CID 95902916
N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
CID 119285748
3-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]benzoic acid
CID 136558257
3-[2-(benzenesulfonyl)ethyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea
CID 87038968
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)urea
CID 71915797
N-[3-[[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 86841993
N-[3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 42949411
2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(3-methoxyphenyl)acetamide
CID 38302528
2-ethyl-N-[[3-(2-ethylbutanoylamino)phenyl]methyl]butanamide
CID 52845726
N-[3-[[[2,2-difluoroethyl(methyl)carbamoyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 56825715
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylnaphthalene-2-carboxamide
CID 38342160

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[[1-(difluoromethyl)imidazol-2-yl]methyl-methylcarbamoyl]amino]methyl]phenyl]-2-methylbutanamide?
The IUPAC name of N-[3-[[[[1-(difluoromethyl)imidazol-2-yl]methyl-methylcarbamoyl]amino]methyl]phenyl]-2-methylbutanamide (CID 87008104) is N-[3-[[[[1-(difluoromethyl)imidazol-2-yl]methyl-methylcarbamoyl]amino]methyl]phenyl]-2-methylbutanamide.
What is the SMILES notation for N-[3-[[[[1-(difluoromethyl)imidazol-2-yl]methyl-methylcarbamoyl]amino]methyl]phenyl]-2-methylbutanamide?
The canonical SMILES for N-[3-[[[[1-(difluoromethyl)imidazol-2-yl]methyl-methylcarbamoyl]amino]methyl]phenyl]-2-methylbutanamide is CCC(C)C(=O)Nc1cccc(CNC(=O)N(C)Cc2nccn2C(F)F)c1.
What is the InChIKey of N-[3-[[[[1-(difluoromethyl)imidazol-2-yl]methyl-methylcarbamoyl]amino]methyl]phenyl]-2-methylbutanamide?
The InChIKey is RXGYLJSFICBQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N5O2/c1-4-13(2)17(27)24-15-7-5-6-14(10-15)11-23-19(28)25(3)12-16-22-8-9-26(16)18(20)21/h5-10,13,18H,4,11-12H2,1-3H3,(H,23,28)(H,24,27).
What are the key properties of N-[3-[[[[1-(difluoromethyl)imidazol-2-yl]methyl-methylcarbamoyl]amino]methyl]phenyl]-2-methylbutanamide?
N-[3-[[[[1-(difluoromethyl)imidazol-2-yl]methyl-methylcarbamoyl]amino]methyl]phenyl]-2-methylbutanamide has a molecular weight of 393.44 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[[1-(difluoromethyl)imidazol-2-yl]methyl-methylcarbamoyl]amino]methyl]phenyl]-2-methylbutanamide is sourced from PubChem (CID 87008104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).