N-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide

C20H22F4N4O — CID 42891930

IUPACN-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
SMILESCC(C(=O)Nc1ccccc1F)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H22F4N4O/c1-14(19(29)26-17-6-3-2-5-16(17)21)27-9-4-10-28(12-11-27)18-8-7-15(13-25-18)20(22,23)24/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,26,29)
InChIKeyNAXDKBHEKKRNJL-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.78
Rot. Bonds4

About N-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide

N-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide (PubChem CID 42891930) has the molecular formula C20H22F4N4O and a molecular weight of 410.42 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
PubChem CID42891930
Molecular FormulaC20H22F4N4O
Molecular Weight410.42 g/mol
Exact Mass410.17
IUPAC NameN-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
SMILESCC(C(=O)Nc1ccccc1F)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H22F4N4O/c1-14(19(29)26-17-6-3-2-5-16(17)21)27-9-4-10-28(12-11-27)18-8-7-15(13-25-18)20(22,23)24/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,26,29)
InChIKeyNAXDKBHEKKRNJL-UHFFFAOYSA-N
XLogP3.78
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(trifluoromethyl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 24507173
N-[2-(difluoromethoxy)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 55432372
(2S)-N-(2,5-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 26375799
(2S)-N-(2,6-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 31482613
N-(4-bromo-2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 46562896
N-(3-sulfamoylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 24507172
N-(cyclohexylmethyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 46615203
(2R)-N-(3-acetylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 9288536
N-(3,5-dimethoxyphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 17427733
(2S)-N-(4-sulfamoylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 29431320
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 45479078
1-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
CID 42893259

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide (CID 42891930) is N-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide is CC(C(=O)Nc1ccccc1F)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of N-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide?
The InChIKey is NAXDKBHEKKRNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N4O/c1-14(19(29)26-17-6-3-2-5-16(17)21)27-9-4-10-28(12-11-27)18-8-7-15(13-25-18)20(22,23)24/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,26,29).
What are the key properties of N-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide?
N-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide has a molecular weight of 410.42 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 42891930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).