6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide

C19H20ClF3N4O — CID 173077885

IUPAC6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(N2CCCN(Cc3cc(C(F)(F)F)ccc3Cl)CC2)n1
InChIInChI=1S/C19H20ClF3N4O/c20-15-6-5-14(19(21,22)23)11-13(15)12-26-7-2-8-27(10-9-26)17-4-1-3-16(25-17)18(24)28/h1,3-6,11H,2,7-10,12H2,(H2,24,28)
InChIKeyVAPATTYHJGMNNM-UHFFFAOYSA-N
MW412.84 g/mol
LogP3.57
Rot. Bonds4

About 6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide

6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide (PubChem CID 173077885) has the molecular formula C19H20ClF3N4O and a molecular weight of 412.84 g/mol. Its IUPAC name is 6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
PubChem CID173077885
Molecular FormulaC19H20ClF3N4O
Molecular Weight412.84 g/mol
Exact Mass412.13
IUPAC Name6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(N2CCCN(Cc3cc(C(F)(F)F)ccc3Cl)CC2)n1
InChIInChI=1S/C19H20ClF3N4O/c20-15-6-5-14(19(21,22)23)11-13(15)12-26-7-2-8-27(10-9-26)17-4-1-3-16(25-17)18(24)28/h1,3-6,11H,2,7-10,12H2,(H2,24,28)
InChIKeyVAPATTYHJGMNNM-UHFFFAOYSA-N
XLogP3.57
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-[(2,3-difluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 173077876
6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 173077858
1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine
CID 11952114
6-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
CID 86275236
6-(azepan-1-yl)pyridine-2-carboxamide
CID 173077887
2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 74228046
6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyrazine-2-carboxamide
CID 133358244
2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 3436857
6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 122052717
2-[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]pyridine-3-carboxamide
CID 99827339
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-nitrophenyl)methyl]-1,4-diazepane
CID 30382632
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 3236086

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide?
The IUPAC name of 6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide (CID 173077885) is 6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide is NC(=O)c1cccc(N2CCCN(Cc3cc(C(F)(F)F)ccc3Cl)CC2)n1.
What is the InChIKey of 6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide?
The InChIKey is VAPATTYHJGMNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O/c20-15-6-5-14(19(21,22)23)11-13(15)12-26-7-2-8-27(10-9-26)17-4-1-3-16(25-17)18(24)28/h1,3-6,11H,2,7-10,12H2,(H2,24,28).
What are the key properties of 6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide?
6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide has a molecular weight of 412.84 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 173077885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).