1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C18H25F3N4O2S — CID 56514508

IUPAC1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCc1nc(CN2CCC(C(=O)N3CCCC3C(=O)NCC(F)(F)F)CC2)cs1
InChIInChI=1S/C18H25F3N4O2S/c1-12-23-14(10-28-12)9-24-7-4-13(5-8-24)17(27)25-6-2-3-15(25)16(26)22-11-18(19,20)21/h10,13,15H,2-9,11H2,1H3,(H,22,26)
InChIKeyGKTYRVOPYWPKPV-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.33
Rot. Bonds5

About 1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 56514508) has the molecular formula C18H25F3N4O2S and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID56514508
Molecular FormulaC18H25F3N4O2S
Molecular Weight418.49 g/mol
Exact Mass418.17
IUPAC Name1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCc1nc(CN2CCC(C(=O)N3CCCC3C(=O)NCC(F)(F)F)CC2)cs1
InChIInChI=1S/C18H25F3N4O2S/c1-12-23-14(10-28-12)9-24-7-4-13(5-8-24)17(27)25-6-2-3-15(25)16(26)22-11-18(19,20)21/h10,13,15H,2-9,11H2,1H3,(H,22,26)
InChIKeyGKTYRVOPYWPKPV-UHFFFAOYSA-N
XLogP2.33
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 56514508) is 1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is Cc1nc(CN2CCC(C(=O)N3CCCC3C(=O)NCC(F)(F)F)CC2)cs1.
What is the InChIKey of 1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is GKTYRVOPYWPKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2S/c1-12-23-14(10-28-12)9-24-7-4-13(5-8-24)17(27)25-6-2-3-15(25)16(26)22-11-18(19,20)21/h10,13,15H,2-9,11H2,1H3,(H,22,26).
What are the key properties of 1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 418.49 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 56514508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).