N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide

C20H20ClF4N3O — CID 87019468

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(c2ccc(F)cc2)CC1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C20H20ClF4N3O/c21-14-2-7-18(17(12-14)20(23,24)25)26-19(29)13-27-8-1-9-28(11-10-27)16-5-3-15(22)4-6-16/h2-7,12H,1,8-11,13H2,(H,26,29)
InChIKeyNBQVZQBFFJWEAJ-UHFFFAOYSA-N
MW429.85 g/mol
LogP4.65
Rot. Bonds4

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 87019468) has the molecular formula C20H20ClF4N3O and a molecular weight of 429.85 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
PubChem CID87019468
Molecular FormulaC20H20ClF4N3O
Molecular Weight429.85 g/mol
Exact Mass429.12
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(c2ccc(F)cc2)CC1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C20H20ClF4N3O/c21-14-2-7-18(17(12-14)20(23,24)25)26-19(29)13-27-8-1-9-28(11-10-27)16-5-3-15(22)4-6-16/h2-7,12H,1,8-11,13H2,(H,26,29)
InChIKeyNBQVZQBFFJWEAJ-UHFFFAOYSA-N
XLogP4.65
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.85
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide
CID 55851212
N-(4-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 8704214
N-(2,5-dichlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 7949022
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 29157692
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 5090907
N-(2-chloro-4-nitrophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
CID 87019481
N-[(3-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
CID 87015682
2-(4-benzoylpiperazin-1-yl)-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 31375697
N-(3-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 981650
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2,5-difluorophenyl)acetamide
CID 3472016
N-(4-fluoro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 50875792
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]acetamide
CID 86959633

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide (CID 87019468) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide is O=C(CN1CCCN(c2ccc(F)cc2)CC1)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is NBQVZQBFFJWEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF4N3O/c21-14-2-7-18(17(12-14)20(23,24)25)26-19(29)13-27-8-1-9-28(11-10-27)16-5-3-15(22)4-6-16/h2-7,12H,1,8-11,13H2,(H,26,29).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 429.85 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 87019468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).