4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-chloro-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide

C25H39Cl2F3N6O3S — CID 176833218

IUPAC4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-chloro-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
SMILESCOC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3NCC(C(F)(F)F)CC3Cl)CC2S1
InChIInChI=1S/C25H39Cl2F3N6O3S/c1-11-3-13(14-5-20(27)32-8-18(14)39-2)15(7-31-11)22(37)35-24-34-17-9-36(10-19(17)40-24)23(38)21-16(26)4-12(6-33-21)25(28,29)30/h11-21,24,31-34H,3-10H2,1-2H3,(H,35,37)
InChIKeyDTPOWTVYDUOKFU-UHFFFAOYSA-N
MW631.59 g/mol
LogP1.25
Rot. Bonds5

About 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-chloro-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide

4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-chloro-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide (PubChem CID 176833218) has the molecular formula C25H39Cl2F3N6O3S and a molecular weight of 631.59 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-chloro-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-chloro-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
PubChem CID176833218
Molecular FormulaC25H39Cl2F3N6O3S
Molecular Weight631.59 g/mol
Exact Mass630.21
IUPAC Name4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-chloro-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
SMILESCOC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3NCC(C(F)(F)F)CC3Cl)CC2S1
InChIInChI=1S/C25H39Cl2F3N6O3S/c1-11-3-13(14-5-20(27)32-8-18(14)39-2)15(7-31-11)22(37)35-24-34-17-9-36(10-19(17)40-24)23(38)21-16(26)4-12(6-33-21)25(28,29)30/h11-21,24,31-34H,3-10H2,1-2H3,(H,35,37)
InChIKeyDTPOWTVYDUOKFU-UHFFFAOYSA-N
XLogP1.25
TPSA106.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.59
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-chloro-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide?
The IUPAC name of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-chloro-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide (CID 176833218) is 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-chloro-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-chloro-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide?
The canonical SMILES for 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-chloro-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide is COC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3NCC(C(F)(F)F)CC3Cl)CC2S1.
What is the InChIKey of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-chloro-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide?
The InChIKey is DTPOWTVYDUOKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39Cl2F3N6O3S/c1-11-3-13(14-5-20(27)32-8-18(14)39-2)15(7-31-11)22(37)35-24-34-17-9-36(10-19(17)40-24)23(38)21-16(26)4-12(6-33-21)25(28,29)30/h11-21,24,31-34H,3-10H2,1-2H3,(H,35,37).
What are the key properties of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-chloro-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide?
4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-chloro-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide has a molecular weight of 631.59 g/mol, XLogP of 1.25, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-chloro-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 176833218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).