N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide

C19H18F6N4O — CID 11259004

IUPACN-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C19H18F6N4O/c20-18(21,22)13-4-6-14(7-5-13)27-17(30)29-10-2-9-28(11-12-29)16-15(19(23,24)25)3-1-8-26-16/h1,3-8H,2,9-12H2,(H,27,30)
InChIKeyCKEIOWRJDPVNON-UHFFFAOYSA-N
MW432.37 g/mol
LogP4.86
Rot. Bonds2

About N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide

N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide (PubChem CID 11259004) has the molecular formula C19H18F6N4O and a molecular weight of 432.37 g/mol. Its IUPAC name is N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
PubChem CID11259004
Molecular FormulaC19H18F6N4O
Molecular Weight432.37 g/mol
Exact Mass432.14
IUPAC NameN-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C19H18F6N4O/c20-18(21,22)13-4-6-14(7-5-13)27-17(30)29-10-2-9-28(11-12-29)16-15(19(23,24)25)3-1-8-26-16/h1,3-8H,2,9-12H2,(H,27,30)
InChIKeyCKEIOWRJDPVNON-UHFFFAOYSA-N
XLogP4.86
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide (CID 11259004) is N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)N1CCCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The InChIKey is CKEIOWRJDPVNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N4O/c20-18(21,22)13-4-6-14(7-5-13)27-17(30)29-10-2-9-28(11-12-29)16-15(19(23,24)25)3-1-8-26-16/h1,3-8H,2,9-12H2,(H,27,30).
What are the key properties of N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide has a molecular weight of 432.37 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 11259004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).