N-[2-(2-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C16H21F4N3O — CID 87000022

IUPACN-[2-(2-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCCc1ccccc1F)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C16H21F4N3O/c17-14-5-2-1-4-13(14)6-7-21-15(24)23-9-3-8-22(10-11-23)12-16(18,19)20/h1-2,4-5H,3,6-12H2,(H,21,24)
InChIKeyQYWIJXDFBZUMDZ-UHFFFAOYSA-N
MW347.36 g/mol
LogP2.65
Rot. Bonds4

About N-[2-(2-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-[2-(2-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 87000022) has the molecular formula C16H21F4N3O and a molecular weight of 347.36 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID87000022
Molecular FormulaC16H21F4N3O
Molecular Weight347.36 g/mol
Exact Mass347.16
IUPAC NameN-[2-(2-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCCc1ccccc1F)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C16H21F4N3O/c17-14-5-2-1-4-13(14)6-7-21-15(24)23-9-3-8-22(10-11-23)12-16(18,19)20/h1-2,4-5H,3,6-12H2,(H,21,24)
InChIKeyQYWIJXDFBZUMDZ-UHFFFAOYSA-N
XLogP2.65
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-4-propylpiperazine-1-carboxamide
CID 113103148
N-[2-(2-fluorophenyl)ethyl]-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113109022
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 78890870
N-[(1-phenylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 87003007
4-cyclopropyl-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113103417
4-cycloheptyl-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109024
N-[2-(2-fluorophenyl)ethyl]-4-(4-hydroxybenzoyl)piperazine-1-carboxamide
CID 87000027
N-[2-(2-fluorophenyl)ethyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 110895026
N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide
CID 51104070
N-[2-(2-fluorophenyl)ethyl]-3,5-dimethylpiperidine-1-carboxamide
CID 108900039
N-[2-(dimethylamino)ethyl]-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113105789
N-[2-(2-fluorophenyl)ethyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide
CID 119062734

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[2-(2-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 87000022) is N-[2-(2-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[2-(2-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[2-(2-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is O=C(NCCc1ccccc1F)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of N-[2-(2-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is QYWIJXDFBZUMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F4N3O/c17-14-5-2-1-4-13(14)6-7-21-15(24)23-9-3-8-22(10-11-23)12-16(18,19)20/h1-2,4-5H,3,6-12H2,(H,21,24).
What are the key properties of N-[2-(2-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-[2-(2-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 347.36 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 87000022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).