4-chloro-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C19H21ClF3N5 — CID 86615306

IUPAC4-chloro-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESFC(F)(F)c1cccnc1N1CCc2nc(N3CCCCC3)nc(Cl)c2CC1
InChIInChI=1S/C19H21ClF3N5/c20-16-13-6-11-27(17-14(19(21,22)23)5-4-8-24-17)12-7-15(13)25-18(26-16)28-9-2-1-3-10-28/h4-5,8H,1-3,6-7,9-12H2
InChIKeyFGIYATFJQJLCQL-UHFFFAOYSA-N
MW411.86 g/mol
LogP4.14
Rot. Bonds2

About 4-chloro-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

4-chloro-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 86615306) has the molecular formula C19H21ClF3N5 and a molecular weight of 411.86 g/mol. Its IUPAC name is 4-chloro-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-chloro-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID86615306
Molecular FormulaC19H21ClF3N5
Molecular Weight411.86 g/mol
Exact Mass411.14
IUPAC Name4-chloro-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESFC(F)(F)c1cccnc1N1CCc2nc(N3CCCCC3)nc(Cl)c2CC1
InChIInChI=1S/C19H21ClF3N5/c20-16-13-6-11-27(17-14(19(21,22)23)5-4-8-24-17)12-7-15(13)25-18(26-16)28-9-2-1-3-10-28/h4-5,8H,1-3,6-7,9-12H2
InChIKeyFGIYATFJQJLCQL-UHFFFAOYSA-N
XLogP4.14
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-chloro-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 86615306) is 4-chloro-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-chloro-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-chloro-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is FC(F)(F)c1cccnc1N1CCc2nc(N3CCCCC3)nc(Cl)c2CC1.
What is the InChIKey of 4-chloro-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is FGIYATFJQJLCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N5/c20-16-13-6-11-27(17-14(19(21,22)23)5-4-8-24-17)12-7-15(13)25-18(26-16)28-9-2-1-3-10-28/h4-5,8H,1-3,6-7,9-12H2.
What are the key properties of 4-chloro-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-chloro-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 411.86 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 86615306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).