N-tert-butyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide

C16H23F3N4O — CID 2815719

IUPACN-tert-butyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H23F3N4O/c1-15(2,3)21-14(24)23-8-4-7-22(9-10-23)13-6-5-12(11-20-13)16(17,18)19/h5-6,11H,4,7-10H2,1-3H3,(H,21,24)
InChIKeyCGQSWYPTWHVRIR-UHFFFAOYSA-N
MW344.38 g/mol
LogP3.12
Rot. Bonds1

About N-tert-butyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide

N-tert-butyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide (PubChem CID 2815719) has the molecular formula C16H23F3N4O and a molecular weight of 344.38 g/mol. Its IUPAC name is N-tert-butyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
PubChem CID2815719
Molecular FormulaC16H23F3N4O
Molecular Weight344.38 g/mol
Exact Mass344.18
IUPAC NameN-tert-butyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H23F3N4O/c1-15(2,3)21-14(24)23-8-4-7-22(9-10-23)13-6-5-12(11-20-13)16(17,18)19/h5-6,11H,4,7-10H2,1-3H3,(H,21,24)
InChIKeyCGQSWYPTWHVRIR-UHFFFAOYSA-N
XLogP3.12
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-tert-butyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide (CID 2815719) is N-tert-butyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide is CC(C)(C)NC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of N-tert-butyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The InChIKey is CGQSWYPTWHVRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O/c1-15(2,3)21-14(24)23-8-4-7-22(9-10-23)13-6-5-12(11-20-13)16(17,18)19/h5-6,11H,4,7-10H2,1-3H3,(H,21,24).
What are the key properties of N-tert-butyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
N-tert-butyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide has a molecular weight of 344.38 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 2815719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).