1-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one

C19H19F3N4O — CID 172634956

IUPAC1-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2cccnc2Nc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C19H19F3N4O/c1-2-17(27)26-10-7-13(8-11-26)15-4-3-9-23-18(15)25-14-5-6-16(24-12-14)19(20,21)22/h2-6,9,12-13H,1,7-8,10-11H2,(H,23,25)
InChIKeyBVIPRNBPHXCDOS-UHFFFAOYSA-N
MW376.38 g/mol
LogP4.13
Rot. Bonds4

About 1-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 172634956) has the molecular formula C19H19F3N4O and a molecular weight of 376.38 g/mol. Its IUPAC name is 1-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID172634956
Molecular FormulaC19H19F3N4O
Molecular Weight376.38 g/mol
Exact Mass376.15
IUPAC Name1-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2cccnc2Nc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C19H19F3N4O/c1-2-17(27)26-10-7-13(8-11-26)15-4-3-9-23-18(15)25-14-5-6-16(24-12-14)19(20,21)22/h2-6,9,12-13H,1,7-8,10-11H2,(H,23,25)
InChIKeyBVIPRNBPHXCDOS-UHFFFAOYSA-N
XLogP4.13
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one (CID 172634956) is 1-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2cccnc2Nc2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of 1-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is BVIPRNBPHXCDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O/c1-2-17(27)26-10-7-13(8-11-26)15-4-3-9-23-18(15)25-14-5-6-16(24-12-14)19(20,21)22/h2-6,9,12-13H,1,7-8,10-11H2,(H,23,25).
What are the key properties of 1-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 376.38 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172634956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).