1-(3-methyl-4-pyridinyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane

C16H18F3N5 — CID 72881421

IUPAC1-(3-methyl-4-pyridinyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
SMILESCc1cnccc1N1CCCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H18F3N5/c1-12-11-20-5-3-13(12)23-7-2-8-24(10-9-23)15-21-6-4-14(22-15)16(17,18)19/h3-6,11H,2,7-10H2,1H3
InChIKeyFZVWWKNKMZRGHK-UHFFFAOYSA-N
MW337.35 g/mol
LogP2.92
Rot. Bonds2

About 1-(3-methyl-4-pyridinyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane

1-(3-methyl-4-pyridinyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane (PubChem CID 72881421) has the molecular formula C16H18F3N5 and a molecular weight of 337.35 g/mol. Its IUPAC name is 1-(3-methyl-4-pyridinyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-(3-methyl-4-pyridinyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
PubChem CID72881421
Molecular FormulaC16H18F3N5
Molecular Weight337.35 g/mol
Exact Mass337.15
IUPAC Name1-(3-methyl-4-pyridinyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
SMILESCc1cnccc1N1CCCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H18F3N5/c1-12-11-20-5-3-13(12)23-7-2-8-24(10-9-23)15-21-6-4-14(22-15)16(17,18)19/h3-6,11H,2,7-10H2,1H3
InChIKeyFZVWWKNKMZRGHK-UHFFFAOYSA-N
XLogP2.92
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-pyridinyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane?
The IUPAC name of 1-(3-methyl-4-pyridinyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane (CID 72881421) is 1-(3-methyl-4-pyridinyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane.
What is the SMILES notation for 1-(3-methyl-4-pyridinyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane?
The canonical SMILES for 1-(3-methyl-4-pyridinyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane is Cc1cnccc1N1CCCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-(3-methyl-4-pyridinyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane?
The InChIKey is FZVWWKNKMZRGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5/c1-12-11-20-5-3-13(12)23-7-2-8-24(10-9-23)15-21-6-4-14(22-15)16(17,18)19/h3-6,11H,2,7-10H2,1H3.
What are the key properties of 1-(3-methyl-4-pyridinyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane?
1-(3-methyl-4-pyridinyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane has a molecular weight of 337.35 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-pyridinyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane is sourced from PubChem (CID 72881421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).