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(2S,3S)-N-(1,4-oxazepan-2-ylmethyl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide

C16H25F3N2O2 — CID 128882661

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S,3S)-N-(1,4-oxazepan-2-ylmethyl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide
SMILESO=C(NCC1CNCCCO1)[C@H]1C2CCC(CC2)[C@@H]1C(F)(F)F
InChIInChI=1S/C16H25F3N2O2/c17-16(18,19)14-11-4-2-10(3-5-11)13(14)15(22)21-9-12-8-20-6-1-7-23-12/h10-14,20H,1-9H2,(H,21,22)/t10?,11?,12?,13-,14-/m0/s1
InChIKeyBXBAKRJENVMQEU-XZWFRODOSA-N
MW334.38 g/mol
LogP2.10
Rot. Bonds3

About (2S,3S)-N-(1,4-oxazepan-2-ylmethyl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide

(2S,3S)-N-(1,4-oxazepan-2-ylmethyl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide (PubChem CID 128882661) has the molecular formula C16H25F3N2O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is (2S,3S)-N-(1,4-oxazepan-2-ylmethyl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(1,4-oxazepan-2-ylmethyl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide
PubChem CID128882661
Molecular FormulaC16H25F3N2O2
Molecular Weight334.38 g/mol
Exact Mass334.19
IUPAC Name(2S,3S)-N-(1,4-oxazepan-2-ylmethyl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide
SMILESO=C(NCC1CNCCCO1)[C@H]1C2CCC(CC2)[C@@H]1C(F)(F)F
InChIInChI=1S/C16H25F3N2O2/c17-16(18,19)14-11-4-2-10(3-5-11)13(14)15(22)21-9-12-8-20-6-1-7-23-12/h10-14,20H,1-9H2,(H,21,22)/t10?,11?,12?,13-,14-/m0/s1
InChIKeyBXBAKRJENVMQEU-XZWFRODOSA-N
XLogP2.10
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(1,4-oxazepan-2-ylmethyl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of (2S,3S)-N-(1,4-oxazepan-2-ylmethyl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide (CID 128882661) is (2S,3S)-N-(1,4-oxazepan-2-ylmethyl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-(1,4-oxazepan-2-ylmethyl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for (2S,3S)-N-(1,4-oxazepan-2-ylmethyl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide is O=C(NCC1CNCCCO1)[C@H]1C2CCC(CC2)[C@@H]1C(F)(F)F.
What is the InChIKey of (2S,3S)-N-(1,4-oxazepan-2-ylmethyl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is BXBAKRJENVMQEU-XZWFRODOSA-N. The full InChI is InChI=1S/C16H25F3N2O2/c17-16(18,19)14-11-4-2-10(3-5-11)13(14)15(22)21-9-12-8-20-6-1-7-23-12/h10-14,20H,1-9H2,(H,21,22)/t10?,11?,12?,13-,14-/m0/s1.
What are the key properties of (2S,3S)-N-(1,4-oxazepan-2-ylmethyl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide?
(2S,3S)-N-(1,4-oxazepan-2-ylmethyl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 334.38 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(1,4-oxazepan-2-ylmethyl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 128882661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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