(2-chloro-5-methylsulfanylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone

C14H15ClF3NOS — CID 51922925

IUPAC(2-chloro-5-methylsulfanylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCC[C@H](C(F)(F)F)C2)c1
InChIInChI=1S/C14H15ClF3NOS/c1-21-10-4-5-12(15)11(7-10)13(20)19-6-2-3-9(8-19)14(16,17)18/h4-5,7,9H,2-3,6,8H2,1H3/t9-/m0/s1
InChIKeyCKDZPWFURBHNIT-VIFPVBQESA-N
MW337.79 g/mol
LogP4.48
Rot. Bonds2

About (2-chloro-5-methylsulfanylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone

(2-chloro-5-methylsulfanylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 51922925) has the molecular formula C14H15ClF3NOS and a molecular weight of 337.79 g/mol. Its IUPAC name is (2-chloro-5-methylsulfanylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-methylsulfanylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID51922925
Molecular FormulaC14H15ClF3NOS
Molecular Weight337.79 g/mol
Exact Mass337.05
IUPAC Name(2-chloro-5-methylsulfanylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCC[C@H](C(F)(F)F)C2)c1
InChIInChI=1S/C14H15ClF3NOS/c1-21-10-4-5-12(15)11(7-10)13(20)19-6-2-3-9(8-19)14(16,17)18/h4-5,7,9H,2-3,6,8H2,1H3/t9-/m0/s1
InChIKeyCKDZPWFURBHNIT-VIFPVBQESA-N
XLogP4.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-chloro-5-methylsulfanylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 78776798
(2,4-dichlorophenyl)-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 7064237
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 31640784
(2-chloro-5-methylsulfanylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916589
(3-bromo-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 103841477
(5-chloro-2-hydroxyphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 31640799
(2-chloro-5-morpholin-4-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 39951393
(3-amino-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60918239
(2-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 63110249
[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 62069294
(5-amino-2-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 61101822
(4-amino-5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 119682788

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylsulfanylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-5-methylsulfanylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone (CID 51922925) is (2-chloro-5-methylsulfanylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-methylsulfanylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-methylsulfanylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone is CSc1ccc(Cl)c(C(=O)N2CCC[C@H](C(F)(F)F)C2)c1.
What is the InChIKey of (2-chloro-5-methylsulfanylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is CKDZPWFURBHNIT-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15ClF3NOS/c1-21-10-4-5-12(15)11(7-10)13(20)19-6-2-3-9(8-19)14(16,17)18/h4-5,7,9H,2-3,6,8H2,1H3/t9-/m0/s1.
What are the key properties of (2-chloro-5-methylsulfanylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
(2-chloro-5-methylsulfanylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 337.79 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylsulfanylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 51922925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).