(2R)-1-(5-chloro-2-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

C24H22ClF4N3O6S2 — CID 53347891

IUPAC(2R)-1-(5-chloro-2-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3cc(Cl)ccc3F)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21ClFN3O4S2.C2HF3O2/c1-31-16-8-5-14(6-9-16)18-13-32-22(25-18)26-21(28)19-4-2-3-11-27(19)33(29,30)20-12-15(23)7-10-17(20)24;3-2(4,5)1(6)7/h5-10,12-13,19H,2-4,11H2,1H3,(H,25,26,28);(H,6,7)/t19-;/m1./s1
InChIKeyLBWXVLKMZDLSSM-FSRHSHDFSA-N
MW624.03 g/mol
LogP5.43
Rot. Bonds6

About (2R)-1-(5-chloro-2-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2R)-1-(5-chloro-2-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53347891) has the molecular formula C24H22ClF4N3O6S2 and a molecular weight of 624.03 g/mol. Its IUPAC name is (2R)-1-(5-chloro-2-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-1-(5-chloro-2-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53347891
Molecular FormulaC24H22ClF4N3O6S2
Molecular Weight624.03 g/mol
Exact Mass623.06
IUPAC Name(2R)-1-(5-chloro-2-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3cc(Cl)ccc3F)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21ClFN3O4S2.C2HF3O2/c1-31-16-8-5-14(6-9-16)18-13-32-22(25-18)26-21(28)19-4-2-3-11-27(19)33(29,30)20-12-15(23)7-10-17(20)24;3-2(4,5)1(6)7/h5-10,12-13,19H,2-4,11H2,1H3,(H,25,26,28);(H,6,7)/t19-;/m1./s1
InChIKeyLBWXVLKMZDLSSM-FSRHSHDFSA-N
XLogP5.43
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.03
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-(2-methoxyphenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53347923
(2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[(2-methyl-3-pyridinyl)sulfonyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 54765452
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 17435413
(2R)-1-[4-(aminomethyl)phenyl]sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
CID 166554689
(2R)-1-(4-cyanophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
CID 53488280
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 17436246
(2R)-1-isoquinolin-1-ylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
CID 53347898
(2R)-1-(benzenesulfonyl)-N-(4-phenyl-1,3-thiazol-2-yl)piperidine-2-carboxamide
CID 2318282
methyl 4-[2-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carbonyl]amino]-1,3-thiazol-4-yl]benzoate
CID 16826657
1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
CID 16826619
(2R)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 124526137
1-(4-chlorophenyl)sulfonyl-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 16827761

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(5-chloro-2-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-1-(5-chloro-2-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 53347891) is (2R)-1-(5-chloro-2-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-1-(5-chloro-2-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-1-(5-chloro-2-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3cc(Cl)ccc3F)n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-1-(5-chloro-2-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LBWXVLKMZDLSSM-FSRHSHDFSA-N. The full InChI is InChI=1S/C22H21ClFN3O4S2.C2HF3O2/c1-31-16-8-5-14(6-9-16)18-13-32-22(25-18)26-21(28)19-4-2-3-11-27(19)33(29,30)20-12-15(23)7-10-17(20)24;3-2(4,5)1(6)7/h5-10,12-13,19H,2-4,11H2,1H3,(H,25,26,28);(H,6,7)/t19-;/m1./s1.
What are the key properties of (2R)-1-(5-chloro-2-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R)-1-(5-chloro-2-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 624.03 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(5-chloro-2-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53347891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).