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

C21H22F6N4O — CID 24507173

IUPACN-[2-(trifluoromethyl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
SMILESCC(C(=O)Nc1ccccc1C(F)(F)F)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H22F6N4O/c1-14(19(32)29-17-6-3-2-5-16(17)21(25,26)27)30-9-4-10-31(12-11-30)18-8-7-15(13-28-18)20(22,23)24/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,29,32)
InChIKeyBCZKGMRCAIIXFB-UHFFFAOYSA-N
MW460.42 g/mol
LogP4.66
Rot. Bonds4

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

N-[2-(trifluoromethyl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide (PubChem CID 24507173) has the molecular formula C21H22F6N4O and a molecular weight of 460.42 g/mol. Its IUPAC name is N-[2-(trifluoromethyl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-[2-(trifluoromethyl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
PubChem CID24507173
Molecular FormulaC21H22F6N4O
Molecular Weight460.42 g/mol
Exact Mass460.17
IUPAC NameN-[2-(trifluoromethyl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
SMILESCC(C(=O)Nc1ccccc1C(F)(F)F)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H22F6N4O/c1-14(19(32)29-17-6-3-2-5-16(17)21(25,26)27)30-9-4-10-31(12-11-30)18-8-7-15(13-28-18)20(22,23)24/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,29,32)
InChIKeyBCZKGMRCAIIXFB-UHFFFAOYSA-N
XLogP4.66
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 42891930
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-(cyclohexylmethyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 46615203
N-(3-sulfamoylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 24507172
2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 24506631
N-(4-bromo-2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 46562896
(2R)-N-(3-acetylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 9288536
N-prop-2-enyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 51243330
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethyl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-[2-(trifluoromethyl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide (CID 24507173) is N-[2-(trifluoromethyl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-[2-(trifluoromethyl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-[2-(trifluoromethyl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide is CC(C(=O)Nc1ccccc1C(F)(F)F)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of N-[2-(trifluoromethyl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide?
The InChIKey is BCZKGMRCAIIXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N4O/c1-14(19(32)29-17-6-3-2-5-16(17)21(25,26)27)30-9-4-10-31(12-11-30)18-8-7-15(13-28-18)20(22,23)24/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,29,32).
What are the key properties of N-[2-(trifluoromethyl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide?
N-[2-(trifluoromethyl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide has a molecular weight of 460.42 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethyl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 24507173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).