N-[4-[2-(difluoromethyl)piperazine-1-carbonyl]-2-methylphenyl]-3-methylbutanamide

C18H25F2N3O2 — CID 126808092

IUPACN-[4-[2-(difluoromethyl)piperazine-1-carbonyl]-2-methylphenyl]-3-methylbutanamide
SMILESCc1cc(C(=O)N2CCNCC2C(F)F)ccc1NC(=O)CC(C)C
InChIInChI=1S/C18H25F2N3O2/c1-11(2)8-16(24)22-14-5-4-13(9-12(14)3)18(25)23-7-6-21-10-15(23)17(19)20/h4-5,9,11,15,17,21H,6-8,10H2,1-3H3,(H,22,24)
InChIKeyLFNADVQOGRPVRV-UHFFFAOYSA-N
MW353.41 g/mol
LogP2.66
Rot. Bonds5

About N-[4-[2-(difluoromethyl)piperazine-1-carbonyl]-2-methylphenyl]-3-methylbutanamide

N-[4-[2-(difluoromethyl)piperazine-1-carbonyl]-2-methylphenyl]-3-methylbutanamide (PubChem CID 126808092) has the molecular formula C18H25F2N3O2 and a molecular weight of 353.41 g/mol. Its IUPAC name is N-[4-[2-(difluoromethyl)piperazine-1-carbonyl]-2-methylphenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[2-(difluoromethyl)piperazine-1-carbonyl]-2-methylphenyl]-3-methylbutanamide
PubChem CID126808092
Molecular FormulaC18H25F2N3O2
Molecular Weight353.41 g/mol
Exact Mass353.19
IUPAC NameN-[4-[2-(difluoromethyl)piperazine-1-carbonyl]-2-methylphenyl]-3-methylbutanamide
SMILESCc1cc(C(=O)N2CCNCC2C(F)F)ccc1NC(=O)CC(C)C
InChIInChI=1S/C18H25F2N3O2/c1-11(2)8-16(24)22-14-5-4-13(9-12(14)3)18(25)23-7-6-21-10-15(23)17(19)20/h4-5,9,11,15,17,21H,6-8,10H2,1-3H3,(H,22,24)
InChIKeyLFNADVQOGRPVRV-UHFFFAOYSA-N
XLogP2.66
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-methyl-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355410
3-methyl-N-[2-methyl-4-[3-(methylamino)piperidine-1-carbonyl]phenyl]butanamide;hydrochloride
CID 119493105
3-fluoro-4-(3-methylbutanoylamino)-N-pyrrolidin-3-ylbenzamide
CID 119449903
N-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride
CID 120655767
N-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-methylphenyl]-3-methylbutanamide;hydrochloride
CID 120809758
2-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]acetic acid
CID 119172245
N-[3-(2-propan-2-ylpiperazine-1-carbonyl)phenyl]acetamide
CID 82250545
(2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 119244295
2-amino-N-[2-methyl-4-(2-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 119305940
N-ethyl-3-methyl-4-(3-piperidin-3-ylbutanoylamino)benzamide
CID 119714185
N-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide
CID 119621175
N-(4-amino-2-methylphenyl)-3-methylbutanamide
CID 960629

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(difluoromethyl)piperazine-1-carbonyl]-2-methylphenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[2-(difluoromethyl)piperazine-1-carbonyl]-2-methylphenyl]-3-methylbutanamide (CID 126808092) is N-[4-[2-(difluoromethyl)piperazine-1-carbonyl]-2-methylphenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[2-(difluoromethyl)piperazine-1-carbonyl]-2-methylphenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[2-(difluoromethyl)piperazine-1-carbonyl]-2-methylphenyl]-3-methylbutanamide is Cc1cc(C(=O)N2CCNCC2C(F)F)ccc1NC(=O)CC(C)C.
What is the InChIKey of N-[4-[2-(difluoromethyl)piperazine-1-carbonyl]-2-methylphenyl]-3-methylbutanamide?
The InChIKey is LFNADVQOGRPVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3O2/c1-11(2)8-16(24)22-14-5-4-13(9-12(14)3)18(25)23-7-6-21-10-15(23)17(19)20/h4-5,9,11,15,17,21H,6-8,10H2,1-3H3,(H,22,24).
What are the key properties of N-[4-[2-(difluoromethyl)piperazine-1-carbonyl]-2-methylphenyl]-3-methylbutanamide?
N-[4-[2-(difluoromethyl)piperazine-1-carbonyl]-2-methylphenyl]-3-methylbutanamide has a molecular weight of 353.41 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(difluoromethyl)piperazine-1-carbonyl]-2-methylphenyl]-3-methylbutanamide is sourced from PubChem (CID 126808092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).