[4-(4-bromothiophen-2-yl)-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone

C41H38BrCl2F4N3O2S2 — CID 134263571

IUPAC[4-(4-bromothiophen-2-yl)-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCC(C)(C)c1cc(-c2csc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3Cl)c2)ccn1.O=C(c1ccc(-c2cc(Br)cs2)c(Cl)c1)N1CCC(F)(F)CC1
InChIInChI=1S/C25H25ClF2N2OS.C16H13BrClF2NOS/c1-24(2,3)22-14-16(6-9-29-22)18-13-21(32-15-18)19-5-4-17(12-20(19)26)23(31)30-10-7-25(27,28)8-11-30;17-11-8-14(23-9-11)12-2-1-10(7-13(12)18)15(22)21-5-3-16(19,20)4-6-21/h4-6,9,12-15H,7-8,10-11H2,1-3H3;1-2,7-9H,3-6H2
InChIKeySSZVVYAYXFCZBR-UHFFFAOYSA-N
MW895.71 g/mol
LogP13.00
Rot. Bonds5

About [4-(4-bromothiophen-2-yl)-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone

[4-(4-bromothiophen-2-yl)-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 134263571) has the molecular formula C41H38BrCl2F4N3O2S2 and a molecular weight of 895.71 g/mol. Its IUPAC name is [4-(4-bromothiophen-2-yl)-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-bromothiophen-2-yl)-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID134263571
Molecular FormulaC41H38BrCl2F4N3O2S2
Molecular Weight895.71 g/mol
Exact Mass893.09
IUPAC Name[4-(4-bromothiophen-2-yl)-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCC(C)(C)c1cc(-c2csc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3Cl)c2)ccn1.O=C(c1ccc(-c2cc(Br)cs2)c(Cl)c1)N1CCC(F)(F)CC1
InChIInChI=1S/C25H25ClF2N2OS.C16H13BrClF2NOS/c1-24(2,3)22-14-16(6-9-29-22)18-13-21(32-15-18)19-5-4-17(12-20(19)26)23(31)30-10-7-25(27,28)8-11-30;17-11-8-14(23-9-11)12-2-1-10(7-13(12)18)15(22)21-5-3-16(19,20)4-6-21/h4-6,9,12-15H,7-8,10-11H2,1-3H3;1-2,7-9H,3-6H2
InChIKeySSZVVYAYXFCZBR-UHFFFAOYSA-N
XLogP13.00
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.71
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(4-bromothiophen-2-yl)-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromothiophen-2-yl)-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of [4-(4-bromothiophen-2-yl)-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone (CID 134263571) is [4-(4-bromothiophen-2-yl)-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for [4-(4-bromothiophen-2-yl)-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for [4-(4-bromothiophen-2-yl)-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone is CC(C)(C)c1cc(-c2csc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3Cl)c2)ccn1.O=C(c1ccc(-c2cc(Br)cs2)c(Cl)c1)N1CCC(F)(F)CC1.
What is the InChIKey of [4-(4-bromothiophen-2-yl)-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is SSZVVYAYXFCZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N2OS.C16H13BrClF2NOS/c1-24(2,3)22-14-16(6-9-29-22)18-13-21(32-15-18)19-5-4-17(12-20(19)26)23(31)30-10-7-25(27,28)8-11-30;17-11-8-14(23-9-11)12-2-1-10(7-13(12)18)15(22)21-5-3-16(19,20)4-6-21/h4-6,9,12-15H,7-8,10-11H2,1-3H3;1-2,7-9H,3-6H2.
What are the key properties of [4-(4-bromothiophen-2-yl)-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone?
[4-(4-bromothiophen-2-yl)-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 895.71 g/mol, XLogP of 13.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromothiophen-2-yl)-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 134263571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).