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

C17H23ClF3N5O2 — CID 29471284

IUPAC2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C17H23ClF3N5O2/c1-11(2)23-16(28)24-14(27)10-25-4-3-5-26(7-6-25)15-13(18)8-12(9-22-15)17(19,20)21/h8-9,11H,3-7,10H2,1-2H3,(H2,23,24,27,28)
InChIKeyFQFVFGXIGKICDT-UHFFFAOYSA-N
MW421.85 g/mol
LogP2.50
Rot. Bonds4

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

2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(propan-2-ylcarbamoyl)acetamide (PubChem CID 29471284) has the molecular formula C17H23ClF3N5O2 and a molecular weight of 421.85 g/mol. Its IUPAC name is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(propan-2-ylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
PubChem CID29471284
Molecular FormulaC17H23ClF3N5O2
Molecular Weight421.85 g/mol
Exact Mass421.15
IUPAC Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C17H23ClF3N5O2/c1-11(2)23-16(28)24-14(27)10-25-4-3-5-26(7-6-25)15-13(18)8-12(9-22-15)17(19,20)21/h8-9,11H,3-7,10H2,1-2H3,(H2,23,24,27,28)
InChIKeyFQFVFGXIGKICDT-UHFFFAOYSA-N
XLogP2.50
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.85
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(propan-2-ylcarbamoyl)acetamide?
The IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(propan-2-ylcarbamoyl)acetamide (CID 29471284) is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(propan-2-ylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(propan-2-ylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(propan-2-ylcarbamoyl)acetamide is CC(C)NC(=O)NC(=O)CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(propan-2-ylcarbamoyl)acetamide?
The InChIKey is FQFVFGXIGKICDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClF3N5O2/c1-11(2)23-16(28)24-14(27)10-25-4-3-5-26(7-6-25)15-13(18)8-12(9-22-15)17(19,20)21/h8-9,11H,3-7,10H2,1-2H3,(H2,23,24,27,28).
What are the key properties of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(propan-2-ylcarbamoyl)acetamide?
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(propan-2-ylcarbamoyl)acetamide has a molecular weight of 421.85 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(propan-2-ylcarbamoyl)acetamide is sourced from PubChem (CID 29471284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).