1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide

C21H25F3N4O4S — CID 26744714

IUPAC1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)[C@H]2C[C@@H](O)[C@H](O)[C@@H]3N=C(Nc4cccc(C(F)(F)F)c4)S[C@@H]32)CC1
InChIInChI=1S/C21H25F3N4O4S/c22-21(23,24)11-2-1-3-12(8-11)26-20-27-15-16(30)14(29)9-13(17(15)33-20)19(32)28-6-4-10(5-7-28)18(25)31/h1-3,8,10,13-17,29-30H,4-7,9H2,(H2,25,31)(H,26,27)/t13-,14+,15-,16-,17+/m0/s1
InChIKeyXXRJMLDQZJIDNS-BQJWPVKWSA-N
MW486.52 g/mol
LogP1.42
Rot. Bonds3

About 1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide

1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide (PubChem CID 26744714) has the molecular formula C21H25F3N4O4S and a molecular weight of 486.52 g/mol. Its IUPAC name is 1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
PubChem CID26744714
Molecular FormulaC21H25F3N4O4S
Molecular Weight486.52 g/mol
Exact Mass486.15
IUPAC Name1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)[C@H]2C[C@@H](O)[C@H](O)[C@@H]3N=C(Nc4cccc(C(F)(F)F)c4)S[C@@H]32)CC1
InChIInChI=1S/C21H25F3N4O4S/c22-21(23,24)11-2-1-3-12(8-11)26-20-27-15-16(30)14(29)9-13(17(15)33-20)19(32)28-6-4-10(5-7-28)18(25)31/h1-3,8,10,13-17,29-30H,4-7,9H2,(H2,25,31)(H,26,27)/t13-,14+,15-,16-,17+/m0/s1
InChIKeyXXRJMLDQZJIDNS-BQJWPVKWSA-N
XLogP1.42
TPSA128.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide (CID 26744714) is 1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)[C@H]2C[C@@H](O)[C@H](O)[C@@H]3N=C(Nc4cccc(C(F)(F)F)c4)S[C@@H]32)CC1.
What is the InChIKey of 1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide?
The InChIKey is XXRJMLDQZJIDNS-BQJWPVKWSA-N. The full InChI is InChI=1S/C21H25F3N4O4S/c22-21(23,24)11-2-1-3-12(8-11)26-20-27-15-16(30)14(29)9-13(17(15)33-20)19(32)28-6-4-10(5-7-28)18(25)31/h1-3,8,10,13-17,29-30H,4-7,9H2,(H2,25,31)(H,26,27)/t13-,14+,15-,16-,17+/m0/s1.
What are the key properties of 1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide?
1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide has a molecular weight of 486.52 g/mol, XLogP of 1.42, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 26744714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).