N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C34H33F3N4O2S — CID 59209825

IUPACN-[(3R)-1-benzylpyrrolidin-3-yl]-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C34H33F3N4O2S/c35-34(36,37)26-12-10-24(11-13-26)28-8-4-5-9-29(28)33(43)41-18-14-25(15-19-41)32-39-30(22-44-32)31(42)38-27-16-17-40(21-27)20-23-6-2-1-3-7-23/h1-13,22,25,27H,14-21H2,(H,38,42)/t27-/m1/s1
InChIKeyBLUSBYLOUSLZRL-HHHXNRCGSA-N
MW618.73 g/mol
LogP6.85
Rot. Bonds7

About N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 59209825) has the molecular formula C34H33F3N4O2S and a molecular weight of 618.73 g/mol. Its IUPAC name is N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-benzylpyrrolidin-3-yl]-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID59209825
Molecular FormulaC34H33F3N4O2S
Molecular Weight618.73 g/mol
Exact Mass618.23
IUPAC NameN-[(3R)-1-benzylpyrrolidin-3-yl]-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C34H33F3N4O2S/c35-34(36,37)26-12-10-24(11-13-26)28-8-4-5-9-29(28)33(43)41-18-14-25(15-19-41)32-39-30(22-44-32)31(42)38-27-16-17-40(21-27)20-23-6-2-1-3-7-23/h1-13,22,25,27H,14-21H2,(H,38,42)/t27-/m1/s1
InChIKeyBLUSBYLOUSLZRL-HHHXNRCGSA-N
XLogP6.85
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 59209825) is N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)n1.
What is the InChIKey of N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is BLUSBYLOUSLZRL-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H33F3N4O2S/c35-34(36,37)26-12-10-24(11-13-26)28-8-4-5-9-29(28)33(43)41-18-14-25(15-19-41)32-39-30(22-44-32)31(42)38-27-16-17-40(21-27)20-23-6-2-1-3-7-23/h1-13,22,25,27H,14-21H2,(H,38,42)/t27-/m1/s1.
What are the key properties of N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 618.73 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59209825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).