[3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone

C26H23ClF3N3O2S — CID 66840885

IUPAC[3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
SMILESO=C(c1ccc(-c2cccc(C(F)(F)F)c2)cc1)N1CC(N2CCN(C(=O)c3ccc(Cl)s3)CC2)C1
InChIInChI=1S/C26H23ClF3N3O2S/c27-23-9-8-22(36-23)25(35)32-12-10-31(11-13-32)21-15-33(16-21)24(34)18-6-4-17(5-7-18)19-2-1-3-20(14-19)26(28,29)30/h1-9,14,21H,10-13,15-16H2
InChIKeyZKXDQEFCSWJQIB-UHFFFAOYSA-N
MW534.00 g/mol
LogP5.37
Rot. Bonds4

About [3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone

[3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone (PubChem CID 66840885) has the molecular formula C26H23ClF3N3O2S and a molecular weight of 534.00 g/mol. Its IUPAC name is [3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone.

Molecular Properties

Compound Name[3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
PubChem CID66840885
Molecular FormulaC26H23ClF3N3O2S
Molecular Weight534.00 g/mol
Exact Mass533.12
IUPAC Name[3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
SMILESO=C(c1ccc(-c2cccc(C(F)(F)F)c2)cc1)N1CC(N2CCN(C(=O)c3ccc(Cl)s3)CC2)C1
InChIInChI=1S/C26H23ClF3N3O2S/c27-23-9-8-22(36-23)25(35)32-12-10-31(11-13-32)21-15-33(16-21)24(34)18-6-4-17(5-7-18)19-2-1-3-20(14-19)26(28,29)30/h1-9,14,21H,10-13,15-16H2
InChIKeyZKXDQEFCSWJQIB-UHFFFAOYSA-N
XLogP5.37
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.00
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone with MolForge

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Related Compounds

[4-[1-[3-Chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 49763868
US9776991, Example 3
CID 118112541
(4-chlorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 2739401
US9776991, Example 81
CID 118112506
US9776991, Example 100
CID 118112565
US9776991, Example 64
CID 118112776
{4-[(5-Chlorothiophen-2-yl)sulfonyl]piperazin-1-yl}[3-(trifluoromethyl)phenyl]methanone
CID 2971410
N-benzyl-1-[(5-chloro-2-thienyl)carbonyl]-N-methyl-3-piperidinamine
CID 24794192
5-(3-chlorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527118
N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-(2-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527126
N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527128
5-(3-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527152

Frequently Asked Questions

What is the IUPAC name of [3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone?
The IUPAC name of [3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone (CID 66840885) is [3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone.
What is the SMILES notation for [3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone?
The canonical SMILES for [3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone is O=C(c1ccc(-c2cccc(C(F)(F)F)c2)cc1)N1CC(N2CCN(C(=O)c3ccc(Cl)s3)CC2)C1.
What is the InChIKey of [3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone?
The InChIKey is ZKXDQEFCSWJQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N3O2S/c27-23-9-8-22(36-23)25(35)32-12-10-31(11-13-32)21-15-33(16-21)24(34)18-6-4-17(5-7-18)19-2-1-3-20(14-19)26(28,29)30/h1-9,14,21H,10-13,15-16H2.
What are the key properties of [3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone?
[3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone has a molecular weight of 534.00 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone is sourced from PubChem (CID 66840885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).