2-[1-[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-7-methyl-3a,7a-dihydroindol-1-yl]methyl]benzoyl]piperidin-4-yl]acetic acid

C26H28Cl2F2N2O3 — CID 163679362

IUPAC2-[1-[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-7-methyl-3a,7a-dihydroindol-1-yl]methyl]benzoyl]piperidin-4-yl]acetic acid
SMILESCC1=CC(C(C)(F)F)=CC2C=CN(Cc3c(Cl)ccc(C(=O)N4CCC(CC(=O)O)CC4)c3Cl)C12
InChIInChI=1S/C26H28Cl2F2N2O3/c1-15-11-18(26(2,29)30)13-17-7-10-32(24(15)17)14-20-21(27)4-3-19(23(20)28)25(35)31-8-5-16(6-9-31)12-22(33)34/h3-4,7,10-11,13,16-17,24H,5-6,8-9,12,14H2,1-2H3,(H,33,34)
InChIKeyJJMOLDKJHIYRCB-UHFFFAOYSA-N
MW525.42 g/mol
LogP6.18
Rot. Bonds6

About 2-[1-[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-7-methyl-3a,7a-dihydroindol-1-yl]methyl]benzoyl]piperidin-4-yl]acetic acid

2-[1-[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-7-methyl-3a,7a-dihydroindol-1-yl]methyl]benzoyl]piperidin-4-yl]acetic acid (PubChem CID 163679362) has the molecular formula C26H28Cl2F2N2O3 and a molecular weight of 525.42 g/mol. Its IUPAC name is 2-[1-[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-7-methyl-3a,7a-dihydroindol-1-yl]methyl]benzoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-7-methyl-3a,7a-dihydroindol-1-yl]methyl]benzoyl]piperidin-4-yl]acetic acid
PubChem CID163679362
Molecular FormulaC26H28Cl2F2N2O3
Molecular Weight525.42 g/mol
Exact Mass524.14
IUPAC Name2-[1-[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-7-methyl-3a,7a-dihydroindol-1-yl]methyl]benzoyl]piperidin-4-yl]acetic acid
SMILESCC1=CC(C(C)(F)F)=CC2C=CN(Cc3c(Cl)ccc(C(=O)N4CCC(CC(=O)O)CC4)c3Cl)C12
InChIInChI=1S/C26H28Cl2F2N2O3/c1-15-11-18(26(2,29)30)13-17-7-10-32(24(15)17)14-20-21(27)4-3-19(23(20)28)25(35)31-8-5-16(6-9-31)12-22(33)34/h3-4,7,10-11,13,16-17,24H,5-6,8-9,12,14H2,1-2H3,(H,33,34)
InChIKeyJJMOLDKJHIYRCB-UHFFFAOYSA-N
XLogP6.18
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.42
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-7-methyl-3a,7a-dihydroindol-1-yl]methyl]benzoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-7-methyl-3a,7a-dihydroindol-1-yl]methyl]benzoyl]piperidin-4-yl]acetic acid (CID 163679362) is 2-[1-[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-7-methyl-3a,7a-dihydroindol-1-yl]methyl]benzoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-7-methyl-3a,7a-dihydroindol-1-yl]methyl]benzoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-7-methyl-3a,7a-dihydroindol-1-yl]methyl]benzoyl]piperidin-4-yl]acetic acid is CC1=CC(C(C)(F)F)=CC2C=CN(Cc3c(Cl)ccc(C(=O)N4CCC(CC(=O)O)CC4)c3Cl)C12.
What is the InChIKey of 2-[1-[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-7-methyl-3a,7a-dihydroindol-1-yl]methyl]benzoyl]piperidin-4-yl]acetic acid?
The InChIKey is JJMOLDKJHIYRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2F2N2O3/c1-15-11-18(26(2,29)30)13-17-7-10-32(24(15)17)14-20-21(27)4-3-19(23(20)28)25(35)31-8-5-16(6-9-31)12-22(33)34/h3-4,7,10-11,13,16-17,24H,5-6,8-9,12,14H2,1-2H3,(H,33,34).
What are the key properties of 2-[1-[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-7-methyl-3a,7a-dihydroindol-1-yl]methyl]benzoyl]piperidin-4-yl]acetic acid?
2-[1-[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-7-methyl-3a,7a-dihydroindol-1-yl]methyl]benzoyl]piperidin-4-yl]acetic acid has a molecular weight of 525.42 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-7-methyl-3a,7a-dihydroindol-1-yl]methyl]benzoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 163679362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).