(4-propan-2-yl-1,4-diazepan-1-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]methanone

C20H29F3N4O — CID 11452311

IUPAC(4-propan-2-yl-1,4-diazepan-1-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]methanone
SMILESCC(C)N1CCCN(C(=O)C2CCN(c3ccc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C20H29F3N4O/c1-15(2)25-8-3-9-27(13-12-25)19(28)16-6-10-26(11-7-16)17-4-5-18(24-14-17)20(21,22)23/h4-5,14-16H,3,6-13H2,1-2H3
InChIKeyAHHPKVQYHXNBQN-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.26
Rot. Bonds3

About (4-propan-2-yl-1,4-diazepan-1-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]methanone

(4-propan-2-yl-1,4-diazepan-1-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]methanone (PubChem CID 11452311) has the molecular formula C20H29F3N4O and a molecular weight of 398.47 g/mol. Its IUPAC name is (4-propan-2-yl-1,4-diazepan-1-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-propan-2-yl-1,4-diazepan-1-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]methanone
PubChem CID11452311
Molecular FormulaC20H29F3N4O
Molecular Weight398.47 g/mol
Exact Mass398.23
IUPAC Name(4-propan-2-yl-1,4-diazepan-1-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]methanone
SMILESCC(C)N1CCCN(C(=O)C2CCN(c3ccc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C20H29F3N4O/c1-15(2)25-8-3-9-27(13-12-25)19(28)16-6-10-26(11-7-16)17-4-5-18(24-14-17)20(21,22)23/h4-5,14-16H,3,6-13H2,1-2H3
InChIKeyAHHPKVQYHXNBQN-UHFFFAOYSA-N
XLogP3.26
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-yl-1,4-diazepan-1-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]methanone?
The IUPAC name of (4-propan-2-yl-1,4-diazepan-1-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]methanone (CID 11452311) is (4-propan-2-yl-1,4-diazepan-1-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-propan-2-yl-1,4-diazepan-1-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]methanone?
The canonical SMILES for (4-propan-2-yl-1,4-diazepan-1-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]methanone is CC(C)N1CCCN(C(=O)C2CCN(c3ccc(C(F)(F)F)nc3)CC2)CC1.
What is the InChIKey of (4-propan-2-yl-1,4-diazepan-1-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]methanone?
The InChIKey is AHHPKVQYHXNBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O/c1-15(2)25-8-3-9-27(13-12-25)19(28)16-6-10-26(11-7-16)17-4-5-18(24-14-17)20(21,22)23/h4-5,14-16H,3,6-13H2,1-2H3.
What are the key properties of (4-propan-2-yl-1,4-diazepan-1-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]methanone?
(4-propan-2-yl-1,4-diazepan-1-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]methanone has a molecular weight of 398.47 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-yl-1,4-diazepan-1-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]methanone is sourced from PubChem (CID 11452311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).