N-(5-fluoro-2-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide

C19H20F4N4O — CID 2815720

IUPACN-(5-fluoro-2-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(F)cc1NC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H20F4N4O/c1-13-3-5-15(20)11-16(13)25-18(28)27-8-2-7-26(9-10-27)17-6-4-14(12-24-17)19(21,22)23/h3-6,11-12H,2,7-10H2,1H3,(H,25,28)
InChIKeyGULBVAJDYHVINE-UHFFFAOYSA-N
MW396.39 g/mol
LogP4.29
Rot. Bonds2

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

N-(5-fluoro-2-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide (PubChem CID 2815720) has the molecular formula C19H20F4N4O and a molecular weight of 396.39 g/mol. Its IUPAC name is N-(5-fluoro-2-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(5-fluoro-2-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
PubChem CID2815720
Molecular FormulaC19H20F4N4O
Molecular Weight396.39 g/mol
Exact Mass396.16
IUPAC NameN-(5-fluoro-2-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(F)cc1NC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H20F4N4O/c1-13-3-5-15(20)11-16(13)25-18(28)27-8-2-7-26(9-10-27)17-6-4-14(12-24-17)19(21,22)23/h3-6,11-12H,2,7-10H2,1H3,(H,25,28)
InChIKeyGULBVAJDYHVINE-UHFFFAOYSA-N
XLogP4.29
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(5-fluoro-2-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide (CID 2815720) is N-(5-fluoro-2-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(5-fluoro-2-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(5-fluoro-2-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide is Cc1ccc(F)cc1NC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of N-(5-fluoro-2-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The InChIKey is GULBVAJDYHVINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N4O/c1-13-3-5-15(20)11-16(13)25-18(28)27-8-2-7-26(9-10-27)17-6-4-14(12-24-17)19(21,22)23/h3-6,11-12H,2,7-10H2,1H3,(H,25,28).
What are the key properties of N-(5-fluoro-2-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
N-(5-fluoro-2-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide has a molecular weight of 396.39 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 2815720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).