(2-amino-5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone

C22H19ClF3N5O — CID 44815748

IUPAC(2-amino-5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESNc1ncc(Cl)cc1C(=O)c1nc(N2CCNC(c3ccccc3)C2)ccc1C(F)(F)F
InChIInChI=1S/C22H19ClF3N5O/c23-14-10-15(21(27)29-11-14)20(32)19-16(22(24,25)26)6-7-18(30-19)31-9-8-28-17(12-31)13-4-2-1-3-5-13/h1-7,10-11,17,28H,8-9,12H2,(H2,27,29)
InChIKeyPKBWOFLDVVDLHD-UHFFFAOYSA-N
MW461.88 g/mol
LogP4.11
Rot. Bonds4

About (2-amino-5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone

(2-amino-5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 44815748) has the molecular formula C22H19ClF3N5O and a molecular weight of 461.88 g/mol. Its IUPAC name is (2-amino-5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2-amino-5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID44815748
Molecular FormulaC22H19ClF3N5O
Molecular Weight461.88 g/mol
Exact Mass461.12
IUPAC Name(2-amino-5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESNc1ncc(Cl)cc1C(=O)c1nc(N2CCNC(c3ccccc3)C2)ccc1C(F)(F)F
InChIInChI=1S/C22H19ClF3N5O/c23-14-10-15(21(27)29-11-14)20(32)19-16(22(24,25)26)6-7-18(30-19)31-9-8-28-17(12-31)13-4-2-1-3-5-13/h1-7,10-11,17,28H,8-9,12H2,(H2,27,29)
InChIKeyPKBWOFLDVVDLHD-UHFFFAOYSA-N
XLogP4.11
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-amino-5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of (2-amino-5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone (CID 44815748) is (2-amino-5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for (2-amino-5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for (2-amino-5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone is Nc1ncc(Cl)cc1C(=O)c1nc(N2CCNC(c3ccccc3)C2)ccc1C(F)(F)F.
What is the InChIKey of (2-amino-5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is PKBWOFLDVVDLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O/c23-14-10-15(21(27)29-11-14)20(32)19-16(22(24,25)26)6-7-18(30-19)31-9-8-28-17(12-31)13-4-2-1-3-5-13/h1-7,10-11,17,28H,8-9,12H2,(H2,27,29).
What are the key properties of (2-amino-5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone?
(2-amino-5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 461.88 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 44815748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).