4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3,5-difluorophenyl)-1,4-diazepane-1-carboxamide

C18H16ClF5N4O — CID 2795787

IUPAC4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3,5-difluorophenyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cc(F)cc(F)c1)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H16ClF5N4O/c19-15-6-11(18(22,23)24)10-25-16(15)27-2-1-3-28(5-4-27)17(29)26-14-8-12(20)7-13(21)9-14/h6-10H,1-5H2,(H,26,29)
InChIKeyPZSAAUQRXGJDAI-UHFFFAOYSA-N
MW434.80 g/mol
LogP4.78
Rot. Bonds2

About 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3,5-difluorophenyl)-1,4-diazepane-1-carboxamide

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3,5-difluorophenyl)-1,4-diazepane-1-carboxamide (PubChem CID 2795787) has the molecular formula C18H16ClF5N4O and a molecular weight of 434.80 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3,5-difluorophenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3,5-difluorophenyl)-1,4-diazepane-1-carboxamide
PubChem CID2795787
Molecular FormulaC18H16ClF5N4O
Molecular Weight434.80 g/mol
Exact Mass434.09
IUPAC Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3,5-difluorophenyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cc(F)cc(F)c1)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H16ClF5N4O/c19-15-6-11(18(22,23)24)10-25-16(15)27-2-1-3-28(5-4-27)17(29)26-14-8-12(20)7-13(21)9-14/h6-10H,1-5H2,(H,26,29)
InChIKeyPZSAAUQRXGJDAI-UHFFFAOYSA-N
XLogP4.78
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.80
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3,5-difluorophenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3,5-difluorophenyl)-1,4-diazepane-1-carboxamide (CID 2795787) is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3,5-difluorophenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3,5-difluorophenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3,5-difluorophenyl)-1,4-diazepane-1-carboxamide is O=C(Nc1cc(F)cc(F)c1)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3,5-difluorophenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is PZSAAUQRXGJDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF5N4O/c19-15-6-11(18(22,23)24)10-25-16(15)27-2-1-3-28(5-4-27)17(29)26-14-8-12(20)7-13(21)9-14/h6-10H,1-5H2,(H,26,29).
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3,5-difluorophenyl)-1,4-diazepane-1-carboxamide?
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3,5-difluorophenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 434.80 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3,5-difluorophenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 2795787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).