2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[(E)-2,2-difluoropent-3-enyl]-1,3-thiazole-4-carboxamide

C29H29F4N3O2S — CID 142983171

IUPAC2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[(E)-2,2-difluoropent-3-enyl]-1,3-thiazole-4-carboxamide
SMILESC/C=C/C(F)(F)CNC(=O)c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(C)(F)F)cc3)CC2)n1
InChIInChI=1S/C29H29F4N3O2S/c1-3-14-29(32,33)18-34-25(37)24-17-39-26(35-24)20-12-15-36(16-13-20)27(38)23-7-5-4-6-22(23)19-8-10-21(11-9-19)28(2,30)31/h3-11,14,17,20H,12-13,15-16,18H2,1-2H3,(H,34,37)/b14-3+
InChIKeyBRLDRRYHORHLQP-LZWSPWQCSA-N
MW559.63 g/mol
LogP6.88
Rot. Bonds8

About 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[(E)-2,2-difluoropent-3-enyl]-1,3-thiazole-4-carboxamide

2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[(E)-2,2-difluoropent-3-enyl]-1,3-thiazole-4-carboxamide (PubChem CID 142983171) has the molecular formula C29H29F4N3O2S and a molecular weight of 559.63 g/mol. Its IUPAC name is 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[(E)-2,2-difluoropent-3-enyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[(E)-2,2-difluoropent-3-enyl]-1,3-thiazole-4-carboxamide
PubChem CID142983171
Molecular FormulaC29H29F4N3O2S
Molecular Weight559.63 g/mol
Exact Mass559.19
IUPAC Name2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[(E)-2,2-difluoropent-3-enyl]-1,3-thiazole-4-carboxamide
SMILESC/C=C/C(F)(F)CNC(=O)c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(C)(F)F)cc3)CC2)n1
InChIInChI=1S/C29H29F4N3O2S/c1-3-14-29(32,33)18-34-25(37)24-17-39-26(35-24)20-12-15-36(16-13-20)27(38)23-7-5-4-6-22(23)19-8-10-21(11-9-19)28(2,30)31/h3-11,14,17,20H,12-13,15-16,18H2,1-2H3,(H,34,37)/b14-3+
InChIKeyBRLDRRYHORHLQP-LZWSPWQCSA-N
XLogP6.88
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 142982842
2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[3-(2-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide
CID 142983022
N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 162580523
N-benzyl-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208888
2-[1-[2-[4-(2-fluoropropan-2-yl)phenyl]benzoyl]piperidin-4-yl]-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 142982617
N-(2-pyrrolidin-1-ylethyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209026
N,N-bis(prop-2-enyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209498
[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 59208771
methyl 2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
CID 70908026
N-(4-hydroxyphenyl)-N-methyl-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210258
N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208960
N-methyl-N-propan-2-yl-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208917

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[(E)-2,2-difluoropent-3-enyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[(E)-2,2-difluoropent-3-enyl]-1,3-thiazole-4-carboxamide (CID 142983171) is 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[(E)-2,2-difluoropent-3-enyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[(E)-2,2-difluoropent-3-enyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[(E)-2,2-difluoropent-3-enyl]-1,3-thiazole-4-carboxamide is C/C=C/C(F)(F)CNC(=O)c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(C)(F)F)cc3)CC2)n1.
What is the InChIKey of 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[(E)-2,2-difluoropent-3-enyl]-1,3-thiazole-4-carboxamide?
The InChIKey is BRLDRRYHORHLQP-LZWSPWQCSA-N. The full InChI is InChI=1S/C29H29F4N3O2S/c1-3-14-29(32,33)18-34-25(37)24-17-39-26(35-24)20-12-15-36(16-13-20)27(38)23-7-5-4-6-22(23)19-8-10-21(11-9-19)28(2,30)31/h3-11,14,17,20H,12-13,15-16,18H2,1-2H3,(H,34,37)/b14-3+.
What are the key properties of 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[(E)-2,2-difluoropent-3-enyl]-1,3-thiazole-4-carboxamide?
2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[(E)-2,2-difluoropent-3-enyl]-1,3-thiazole-4-carboxamide has a molecular weight of 559.63 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[(E)-2,2-difluoropent-3-enyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 142983171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).