[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C21H23ClF3N5O — CID 44756867

IUPAC[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H23ClF3N5O/c22-17-13-16(21(23,24)25)14-27-19(17)29-7-4-15(5-8-29)20(31)30-11-9-28(10-12-30)18-3-1-2-6-26-18/h1-3,6,13-15H,4-5,7-12H2
InChIKeyNFAVWRQZZYWEIS-UHFFFAOYSA-N
MW453.90 g/mol
LogP3.71
Rot. Bonds3

About [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 44756867) has the molecular formula C21H23ClF3N5O and a molecular weight of 453.90 g/mol. Its IUPAC name is [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID44756867
Molecular FormulaC21H23ClF3N5O
Molecular Weight453.90 g/mol
Exact Mass453.15
IUPAC Name[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H23ClF3N5O/c22-17-13-16(21(23,24)25)14-27-19(17)29-7-4-15(5-8-29)20(31)30-11-9-28(10-12-30)18-3-1-2-6-26-18/h1-3,6,13-15H,4-5,7-12H2
InChIKeyNFAVWRQZZYWEIS-UHFFFAOYSA-N
XLogP3.71
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-[4-(piperidine-1-carbonyl)piperidin-1-yl]methanone
CID 112767126
4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 27826347
2-chloro-3-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione
CID 1477813
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 2766908
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone
CID 55345059
(4-pyridin-2-ylpiperazin-1-yl)-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
CID 112790807
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2768197
2-[4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]propanamide
CID 86955164
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-cyclopropyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 55408767
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methoxyazepan-1-yl)methanone
CID 155947936
(2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 2766871
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166

Frequently Asked Questions

What is the IUPAC name of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 44756867) is [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is O=C(C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is NFAVWRQZZYWEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O/c22-17-13-16(21(23,24)25)14-27-19(17)29-7-4-15(5-8-29)20(31)30-11-9-28(10-12-30)18-3-1-2-6-26-18/h1-3,6,13-15H,4-5,7-12H2.
What are the key properties of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 453.90 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 44756867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).