N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide

C16H23F2N3O2 — CID 144586380

IUPACN-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCNCC1(C)C)c1cccc(OC(F)F)c1
InChIInChI=1S/C16H23F2N3O2/c1-11(12-5-4-6-13(9-12)23-14(17)18)20-15(22)21-8-7-19-10-16(21,2)3/h4-6,9,11,14,19H,7-8,10H2,1-3H3,(H,20,22)/t11-/m0/s1
InChIKeyATPLHXMOIJNCFC-NSHDSACASA-N
MW327.38 g/mol
LogP2.74
Rot. Bonds4

About N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide

N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide (PubChem CID 144586380) has the molecular formula C16H23F2N3O2 and a molecular weight of 327.38 g/mol. Its IUPAC name is N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide
PubChem CID144586380
Molecular FormulaC16H23F2N3O2
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC NameN-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCNCC1(C)C)c1cccc(OC(F)F)c1
InChIInChI=1S/C16H23F2N3O2/c1-11(12-5-4-6-13(9-12)23-14(17)18)20-15(22)21-8-7-19-10-16(21,2)3/h4-6,9,11,14,19H,7-8,10H2,1-3H3,(H,20,22)/t11-/m0/s1
InChIKeyATPLHXMOIJNCFC-NSHDSACASA-N
XLogP2.74
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 166680271
N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxamide
CID 81373361
1-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]cyclopentane-1-carboxamide
CID 60868476
N-[1-[3-(difluoromethoxy)phenyl]ethyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167924571
1-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]piperazine
CID 93464479
1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(2-hydroxyethyl)urea
CID 110894255
1-(2,2-dimethylpiperazin-1-yl)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 69128368
N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-methylbut-2-enamide
CID 94117441
N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-2-enamide
CID 112727974
N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide
CID 166049417
(2S)-2-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]pentanamide
CID 107568388
2-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-methoxypropanamide
CID 81083665

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide?
The IUPAC name of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide (CID 144586380) is N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide is C[C@H](NC(=O)N1CCNCC1(C)C)c1cccc(OC(F)F)c1.
What is the InChIKey of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide?
The InChIKey is ATPLHXMOIJNCFC-NSHDSACASA-N. The full InChI is InChI=1S/C16H23F2N3O2/c1-11(12-5-4-6-13(9-12)23-14(17)18)20-15(22)21-8-7-19-10-16(21,2)3/h4-6,9,11,14,19H,7-8,10H2,1-3H3,(H,20,22)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide?
N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide has a molecular weight of 327.38 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 144586380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).