2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone

C17H21ClF3N3OS — CID 171994305

IUPAC2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone
SMILESO=C(CC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCSCC1
InChIInChI=1S/C17H21ClF3N3OS/c18-14-10-13(17(19,20)21)11-22-16(14)24-3-1-12(2-4-24)9-15(25)23-5-7-26-8-6-23/h10-12H,1-9H2
InChIKeyPJMUOYWYCIPLMA-UHFFFAOYSA-N
MW407.89 g/mol
LogP3.94
Rot. Bonds3

About 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone

2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone (PubChem CID 171994305) has the molecular formula C17H21ClF3N3OS and a molecular weight of 407.89 g/mol. Its IUPAC name is 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone.

Molecular Properties

Compound Name2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone
PubChem CID171994305
Molecular FormulaC17H21ClF3N3OS
Molecular Weight407.89 g/mol
Exact Mass407.10
IUPAC Name2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone
SMILESO=C(CC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCSCC1
InChIInChI=1S/C17H21ClF3N3OS/c18-14-10-13(17(19,20)21)11-22-16(14)24-3-1-12(2-4-24)9-15(25)23-5-7-26-8-6-23/h10-12H,1-9H2
InChIKeyPJMUOYWYCIPLMA-UHFFFAOYSA-N
XLogP3.94
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.89
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 133293899
2-[4-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine
CID 80669474
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol
CID 55064792
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-[4-(piperidine-1-carbonyl)piperidin-1-yl]methanone
CID 112767126
2-[1-(3,5-dichloro-2-pyridinyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172899893
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 2766908
2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetic acid
CID 64616049
2-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone
CID 171993086
methyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 2775349
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2,2-dichlorocyclopropyl)methanone
CID 78781777
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
1-thiomorpholin-4-yl-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone
CID 171993004

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone?
The IUPAC name of 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone (CID 171994305) is 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone.
What is the SMILES notation for 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone?
The canonical SMILES for 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone is O=C(CC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCSCC1.
What is the InChIKey of 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone?
The InChIKey is PJMUOYWYCIPLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF3N3OS/c18-14-10-13(17(19,20)21)11-22-16(14)24-3-1-12(2-4-24)9-15(25)23-5-7-26-8-6-23/h10-12H,1-9H2.
What are the key properties of 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone?
2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone has a molecular weight of 407.89 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone is sourced from PubChem (CID 171994305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).