[[5-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate

C29H30F3N4O3S- — CID 175376334

IUPAC[[5-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate
SMILESCN(C(=O)c1ccc2c(c1)CCC2NC(c1ccccc1C(F)(F)F)S(=O)[O-])C1CCN(c2ccncc2)CC1
InChIInChI=1S/C29H31F3N4O3S/c1-35(21-12-16-36(17-13-21)22-10-14-33-15-11-22)28(37)20-6-8-23-19(18-20)7-9-26(23)34-27(40(38)39)24-4-2-3-5-25(24)29(30,31)32/h2-6,8,10-11,14-15,18,21,26-27,34H,7,9,12-13,16-17H2,1H3,(H,38,39)/p-1
InChIKeyGLMHCZNWMUHNPU-UHFFFAOYSA-M
MW571.65 g/mol
LogP5.00
Rot. Bonds7

About [[5-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate

[[5-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate (PubChem CID 175376334) has the molecular formula C29H30F3N4O3S- and a molecular weight of 571.65 g/mol. Its IUPAC name is [[5-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[[5-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate
PubChem CID175376334
Molecular FormulaC29H30F3N4O3S-
Molecular Weight571.65 g/mol
Exact Mass571.20
IUPAC Name[[5-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate
SMILESCN(C(=O)c1ccc2c(c1)CCC2NC(c1ccccc1C(F)(F)F)S(=O)[O-])C1CCN(c2ccncc2)CC1
InChIInChI=1S/C29H31F3N4O3S/c1-35(21-12-16-36(17-13-21)22-10-14-33-15-11-22)28(37)20-6-8-23-19(18-20)7-9-26(23)34-27(40(38)39)24-4-2-3-5-25(24)29(30,31)32/h2-6,8,10-11,14-15,18,21,26-27,34H,7,9,12-13,16-17H2,1H3,(H,38,39)/p-1
InChIKeyGLMHCZNWMUHNPU-UHFFFAOYSA-M
XLogP5.00
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[5-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate?
The IUPAC name of [[5-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate (CID 175376334) is [[5-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate.
What is the SMILES notation for [[5-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate?
The canonical SMILES for [[5-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate is CN(C(=O)c1ccc2c(c1)CCC2NC(c1ccccc1C(F)(F)F)S(=O)[O-])C1CCN(c2ccncc2)CC1.
What is the InChIKey of [[5-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate?
The InChIKey is GLMHCZNWMUHNPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H31F3N4O3S/c1-35(21-12-16-36(17-13-21)22-10-14-33-15-11-22)28(37)20-6-8-23-19(18-20)7-9-26(23)34-27(40(38)39)24-4-2-3-5-25(24)29(30,31)32/h2-6,8,10-11,14-15,18,21,26-27,34H,7,9,12-13,16-17H2,1H3,(H,38,39)/p-1.
What are the key properties of [[5-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate?
[[5-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate has a molecular weight of 571.65 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-[2-(trifluoromethyl)phenyl]methanesulfinate is sourced from PubChem (CID 175376334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).