N-[1-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide

C22H29F3N4O3S — CID 4597160

IUPACN-[1-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
SMILESO=C(c1csc(C2CCN(C(=O)C3CCCCC3)CC2)n1)N1CCC(NC(=O)C(F)(F)F)C1
InChIInChI=1S/C22H29F3N4O3S/c23-22(24,25)21(32)26-16-8-11-29(12-16)20(31)17-13-33-18(27-17)14-6-9-28(10-7-14)19(30)15-4-2-1-3-5-15/h13-16H,1-12H2,(H,26,32)
InChIKeyJTPZQPQAHPCTHM-UHFFFAOYSA-N
MW486.56 g/mol
LogP3.32
Rot. Bonds4

About N-[1-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide

N-[1-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 4597160) has the molecular formula C22H29F3N4O3S and a molecular weight of 486.56 g/mol. Its IUPAC name is N-[1-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
PubChem CID4597160
Molecular FormulaC22H29F3N4O3S
Molecular Weight486.56 g/mol
Exact Mass486.19
IUPAC NameN-[1-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
SMILESO=C(c1csc(C2CCN(C(=O)C3CCCCC3)CC2)n1)N1CCC(NC(=O)C(F)(F)F)C1
InChIInChI=1S/C22H29F3N4O3S/c23-22(24,25)21(32)26-16-8-11-29(12-16)20(31)17-13-33-18(27-17)14-6-9-28(10-7-14)19(30)15-4-2-1-3-5-15/h13-16H,1-12H2,(H,26,32)
InChIKeyJTPZQPQAHPCTHM-UHFFFAOYSA-N
XLogP3.32
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide (CID 4597160) is N-[1-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide is O=C(c1csc(C2CCN(C(=O)C3CCCCC3)CC2)n1)N1CCC(NC(=O)C(F)(F)F)C1.
What is the InChIKey of N-[1-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is JTPZQPQAHPCTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O3S/c23-22(24,25)21(32)26-16-8-11-29(12-16)20(31)17-13-33-18(27-17)14-6-9-28(10-7-14)19(30)15-4-2-1-3-5-15/h13-16H,1-12H2,(H,26,32).
What are the key properties of N-[1-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
N-[1-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 486.56 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 4597160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).