N-(2,3-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide

C19H19Cl2F3N4O — CID 26652873

IUPACN-(2,3-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C19H19Cl2F3N4O/c20-14-3-1-4-15(18(14)21)26-17(29)12-27-7-2-8-28(10-9-27)16-6-5-13(11-25-16)19(22,23)24/h1,3-6,11H,2,7-10,12H2,(H,26,29)
InChIKeyGNNPEARYBHXDNJ-UHFFFAOYSA-N
MW447.29 g/mol
LogP4.56
Rot. Bonds4

About N-(2,3-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide

N-(2,3-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 26652873) has the molecular formula C19H19Cl2F3N4O and a molecular weight of 447.29 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
PubChem CID26652873
Molecular FormulaC19H19Cl2F3N4O
Molecular Weight447.29 g/mol
Exact Mass446.09
IUPAC NameN-(2,3-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C19H19Cl2F3N4O/c20-14-3-1-4-15(18(14)21)26-17(29)12-27-7-2-8-28(10-9-27)16-6-5-13(11-25-16)19(22,23)24/h1,3-6,11H,2,7-10,12H2,(H,26,29)
InChIKeyGNNPEARYBHXDNJ-UHFFFAOYSA-N
XLogP4.56
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 51561809
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 38523304
N-(2,3-dichlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199177
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 26653227
N-prop-2-enyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 26652997
N,N-dimethyl-4-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetyl]amino]benzamide
CID 26653235
N-(4-methylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 29107496
2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 17490881
N-[(4-methylphenyl)methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 27122855
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 26653251
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 3236086
N-(2-chlorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 55351597

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(2,3-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide (CID 26652873) is N-(2,3-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide is O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cccc(Cl)c1Cl.
What is the InChIKey of N-(2,3-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is GNNPEARYBHXDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2F3N4O/c20-14-3-1-4-15(18(14)21)26-17(29)12-27-7-2-8-28(10-9-27)16-6-5-13(11-25-16)19(22,23)24/h1,3-6,11H,2,7-10,12H2,(H,26,29).
What are the key properties of N-(2,3-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide?
N-(2,3-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 447.29 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 26652873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).