[4-[3-methyl-4-[[2-[6-[5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidin-1-yl]-(oxolan-3-yl)methanone

C31H31F3N4O3S — CID 130203094

IUPAC[4-[3-methyl-4-[[2-[6-[5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidin-1-yl]-(oxolan-3-yl)methanone
SMILESCc1cc(C2CCN(C(=O)C3CCOC3)CC2)ccc1OCc1ccsc1-c1cccc(-n2nccc2C(F)(F)F)n1
InChIInChI=1S/C31H31F3N4O3S/c1-20-17-22(21-8-13-37(14-9-21)30(39)24-10-15-40-18-24)5-6-26(20)41-19-23-11-16-42-29(23)25-3-2-4-28(36-25)38-27(7-12-35-38)31(32,33)34/h2-7,11-12,16-17,21,24H,8-10,13-15,18-19H2,1H3
InChIKeyJURGHZHUGBQAGC-UHFFFAOYSA-N
MW596.68 g/mol
LogP6.64
Rot. Bonds7

About [4-[3-methyl-4-[[2-[6-[5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidin-1-yl]-(oxolan-3-yl)methanone

[4-[3-methyl-4-[[2-[6-[5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidin-1-yl]-(oxolan-3-yl)methanone (PubChem CID 130203094) has the molecular formula C31H31F3N4O3S and a molecular weight of 596.68 g/mol. Its IUPAC name is [4-[3-methyl-4-[[2-[6-[5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidin-1-yl]-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name[4-[3-methyl-4-[[2-[6-[5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidin-1-yl]-(oxolan-3-yl)methanone
PubChem CID130203094
Molecular FormulaC31H31F3N4O3S
Molecular Weight596.68 g/mol
Exact Mass596.21
IUPAC Name[4-[3-methyl-4-[[2-[6-[5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidin-1-yl]-(oxolan-3-yl)methanone
SMILESCc1cc(C2CCN(C(=O)C3CCOC3)CC2)ccc1OCc1ccsc1-c1cccc(-n2nccc2C(F)(F)F)n1
InChIInChI=1S/C31H31F3N4O3S/c1-20-17-22(21-8-13-37(14-9-21)30(39)24-10-15-40-18-24)5-6-26(20)41-19-23-11-16-42-29(23)25-3-2-4-28(36-25)38-27(7-12-35-38)31(32,33)34/h2-7,11-12,16-17,21,24H,8-10,13-15,18-19H2,1H3
InChIKeyJURGHZHUGBQAGC-UHFFFAOYSA-N
XLogP6.64
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[3-methyl-4-[[2-[6-[5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidin-1-yl]-(oxolan-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-methyl-4-[[2-[6-[5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidin-1-yl]-(oxolan-3-yl)methanone?
The IUPAC name of [4-[3-methyl-4-[[2-[6-[5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidin-1-yl]-(oxolan-3-yl)methanone (CID 130203094) is [4-[3-methyl-4-[[2-[6-[5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidin-1-yl]-(oxolan-3-yl)methanone.
What is the SMILES notation for [4-[3-methyl-4-[[2-[6-[5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidin-1-yl]-(oxolan-3-yl)methanone?
The canonical SMILES for [4-[3-methyl-4-[[2-[6-[5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidin-1-yl]-(oxolan-3-yl)methanone is Cc1cc(C2CCN(C(=O)C3CCOC3)CC2)ccc1OCc1ccsc1-c1cccc(-n2nccc2C(F)(F)F)n1.
What is the InChIKey of [4-[3-methyl-4-[[2-[6-[5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidin-1-yl]-(oxolan-3-yl)methanone?
The InChIKey is JURGHZHUGBQAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O3S/c1-20-17-22(21-8-13-37(14-9-21)30(39)24-10-15-40-18-24)5-6-26(20)41-19-23-11-16-42-29(23)25-3-2-4-28(36-25)38-27(7-12-35-38)31(32,33)34/h2-7,11-12,16-17,21,24H,8-10,13-15,18-19H2,1H3.
What are the key properties of [4-[3-methyl-4-[[2-[6-[5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidin-1-yl]-(oxolan-3-yl)methanone?
[4-[3-methyl-4-[[2-[6-[5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidin-1-yl]-(oxolan-3-yl)methanone has a molecular weight of 596.68 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-methyl-4-[[2-[6-[5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidin-1-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 130203094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).