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

C25H23F4N3O5S — CID 53347919

IUPAC(2R)-1-(3-fluorobenzoyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3C(=O)c3cccc(F)c3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22FN3O3S.C2HF3O2/c1-30-18-10-8-15(9-11-18)19-14-31-23(25-19)26-21(28)20-7-2-3-12-27(20)22(29)16-5-4-6-17(24)13-16;3-2(4,5)1(6)7/h4-6,8-11,13-14,20H,2-3,7,12H2,1H3,(H,25,26,28);(H,6,7)/t20-;/m1./s1
InChIKeyWFRREEWBOIKDCN-VEIFNGETSA-N
MW553.53 g/mol
LogP5.22
Rot. Bonds5

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

(2R)-1-(3-fluorobenzoyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53347919) has the molecular formula C25H23F4N3O5S and a molecular weight of 553.53 g/mol. Its IUPAC name is (2R)-1-(3-fluorobenzoyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-1-(3-fluorobenzoyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53347919
Molecular FormulaC25H23F4N3O5S
Molecular Weight553.53 g/mol
Exact Mass553.13
IUPAC Name(2R)-1-(3-fluorobenzoyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3C(=O)c3cccc(F)c3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22FN3O3S.C2HF3O2/c1-30-18-10-8-15(9-11-18)19-14-31-23(25-19)26-21(28)20-7-2-3-12-27(20)22(29)16-5-4-6-17(24)13-16;3-2(4,5)1(6)7/h4-6,8-11,13-14,20H,2-3,7,12H2,1H3,(H,25,26,28);(H,6,7)/t20-;/m1./s1
InChIKeyWFRREEWBOIKDCN-VEIFNGETSA-N
XLogP5.22
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-fluorobenzoyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-1-(3-fluorobenzoyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 53347919) is (2R)-1-(3-fluorobenzoyl)-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-(3-fluorobenzoyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-1-(3-fluorobenzoyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3C(=O)c3cccc(F)c3)n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-1-(3-fluorobenzoyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WFRREEWBOIKDCN-VEIFNGETSA-N. The full InChI is InChI=1S/C23H22FN3O3S.C2HF3O2/c1-30-18-10-8-15(9-11-18)19-14-31-23(25-19)26-21(28)20-7-2-3-12-27(20)22(29)16-5-4-6-17(24)13-16;3-2(4,5)1(6)7/h4-6,8-11,13-14,20H,2-3,7,12H2,1H3,(H,25,26,28);(H,6,7)/t20-;/m1./s1.
What are the key properties of (2R)-1-(3-fluorobenzoyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R)-1-(3-fluorobenzoyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 553.53 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-fluorobenzoyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53347919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).