[1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone

C42H39F2N7O3S2 — CID 167477126

IUPAC[1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone
SMILESCc1nc(C)c(S(=O)(=O)n2cc(-c3ccc(C4CN(Cc5ccccc5)CC4C(=O)N4CCC(=C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)cn3)nn2)s1
InChIInChI=1S/C42H39F2N7O3S2/c1-27-42(55-28(2)46-27)56(53,54)51-26-39(47-48-51)38-17-12-33(22-45-38)36-24-49(23-29-6-4-3-5-7-29)25-37(36)41(52)50-20-18-32(19-21-50)40(30-8-13-34(43)14-9-30)31-10-15-35(44)16-11-31/h3-17,22,26,36-37H,18-21,23-25H2,1-2H3
InChIKeyDVOIUYYRCLJEBF-UHFFFAOYSA-N
MW791.95 g/mol
LogP7.27
Rot. Bonds9

About [1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone

[1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone (PubChem CID 167477126) has the molecular formula C42H39F2N7O3S2 and a molecular weight of 791.95 g/mol. Its IUPAC name is [1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone
PubChem CID167477126
Molecular FormulaC42H39F2N7O3S2
Molecular Weight791.95 g/mol
Exact Mass791.25
IUPAC Name[1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone
SMILESCc1nc(C)c(S(=O)(=O)n2cc(-c3ccc(C4CN(Cc5ccccc5)CC4C(=O)N4CCC(=C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)cn3)nn2)s1
InChIInChI=1S/C42H39F2N7O3S2/c1-27-42(55-28(2)46-27)56(53,54)51-26-39(47-48-51)38-17-12-33(22-45-38)36-24-49(23-29-6-4-3-5-7-29)25-37(36)41(52)50-20-18-32(19-21-50)40(30-8-13-34(43)14-9-30)31-10-15-35(44)16-11-31/h3-17,22,26,36-37H,18-21,23-25H2,1-2H3
InChIKeyDVOIUYYRCLJEBF-UHFFFAOYSA-N
XLogP7.27
TPSA114.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.95
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone?
The IUPAC name of [1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone (CID 167477126) is [1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone.
What is the SMILES notation for [1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone?
The canonical SMILES for [1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone is Cc1nc(C)c(S(=O)(=O)n2cc(-c3ccc(C4CN(Cc5ccccc5)CC4C(=O)N4CCC(=C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)cn3)nn2)s1.
What is the InChIKey of [1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone?
The InChIKey is DVOIUYYRCLJEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39F2N7O3S2/c1-27-42(55-28(2)46-27)56(53,54)51-26-39(47-48-51)38-17-12-33(22-45-38)36-24-49(23-29-6-4-3-5-7-29)25-37(36)41(52)50-20-18-32(19-21-50)40(30-8-13-34(43)14-9-30)31-10-15-35(44)16-11-31/h3-17,22,26,36-37H,18-21,23-25H2,1-2H3.
What are the key properties of [1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone?
[1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone has a molecular weight of 791.95 g/mol, XLogP of 7.27, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone is sourced from PubChem (CID 167477126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).