2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate;hydrochloride

C15H20ClF4N3O2 — CID 47002515

IUPAC2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate;hydrochloride
SMILESCN1CCCN(c2ccc(NC(=O)OCC(F)(F)F)cc2F)CC1.Cl
InChIInChI=1S/C15H19F4N3O2.ClH/c1-21-5-2-6-22(8-7-21)13-4-3-11(9-12(13)16)20-14(23)24-10-15(17,18)19;/h3-4,9H,2,5-8,10H2,1H3,(H,20,23);1H
InChIKeyJORIENZFIYTMIG-UHFFFAOYSA-N
MW385.79 g/mol
LogP3.50
Rot. Bonds3

About 2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate;hydrochloride

2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate;hydrochloride (PubChem CID 47002515) has the molecular formula C15H20ClF4N3O2 and a molecular weight of 385.79 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate;hydrochloride.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate;hydrochloride
PubChem CID47002515
Molecular FormulaC15H20ClF4N3O2
Molecular Weight385.79 g/mol
Exact Mass385.12
IUPAC Name2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate;hydrochloride
SMILESCN1CCCN(c2ccc(NC(=O)OCC(F)(F)F)cc2F)CC1.Cl
InChIInChI=1S/C15H19F4N3O2.ClH/c1-21-5-2-6-22(8-7-21)13-4-3-11(9-12(13)16)20-14(23)24-10-15(17,18)19;/h3-4,9H,2,5-8,10H2,1H3,(H,20,23);1H
InChIKeyJORIENZFIYTMIG-UHFFFAOYSA-N
XLogP3.50
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.79
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl N-(3-fluoro-4-piperidin-1-ylphenyl)carbamate
CID 90707355
1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(4-methoxybutan-2-yl)urea
CID 47092725
2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide
CID 62729167
N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanamide
CID 47311900
benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate
CID 67225663
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-oxobutanamide
CID 54867208
benzyl N-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]carbamate
CID 126483784
2-N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine
CID 177203884
1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[(2S)-4-methyl-2-morpholin-4-ylpentyl]urea
CID 52518349
1-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]urea
CID 124721453
(2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide
CID 79024792

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate;hydrochloride?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate;hydrochloride (CID 47002515) is 2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate;hydrochloride.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate;hydrochloride?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate;hydrochloride is CN1CCCN(c2ccc(NC(=O)OCC(F)(F)F)cc2F)CC1.Cl.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate;hydrochloride?
The InChIKey is JORIENZFIYTMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F4N3O2.ClH/c1-21-5-2-6-22(8-7-21)13-4-3-11(9-12(13)16)20-14(23)24-10-15(17,18)19;/h3-4,9H,2,5-8,10H2,1H3,(H,20,23);1H.
What are the key properties of 2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate;hydrochloride?
2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate;hydrochloride has a molecular weight of 385.79 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate;hydrochloride is sourced from PubChem (CID 47002515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).