(3S,4S)-1-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid

C26H27Cl2F3N2O3 — CID 172681222

IUPAC(3S,4S)-1-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid
SMILESCc1cc(OC(F)(F)F)cc2c1cc(Cc1c(Cl)ccc(CN3CC[C@H](C(=O)O)[C@H](C)C3)c1Cl)n2C
InChIInChI=1S/C26H27Cl2F3N2O3/c1-14-8-18(36-26(29,30)31)11-23-20(14)9-17(32(23)3)10-21-22(27)5-4-16(24(21)28)13-33-7-6-19(25(34)35)15(2)12-33/h4-5,8-9,11,15,19H,6-7,10,12-13H2,1-3H3,(H,34,35)/t15-,19+/m1/s1
InChIKeyAKQZPFRSDBCJJF-BEFAXECRSA-N
MW543.41 g/mol
LogP6.83
Rot. Bonds6

About (3S,4S)-1-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid

(3S,4S)-1-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid (PubChem CID 172681222) has the molecular formula C26H27Cl2F3N2O3 and a molecular weight of 543.41 g/mol. Its IUPAC name is (3S,4S)-1-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid
PubChem CID172681222
Molecular FormulaC26H27Cl2F3N2O3
Molecular Weight543.41 g/mol
Exact Mass542.14
IUPAC Name(3S,4S)-1-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid
SMILESCc1cc(OC(F)(F)F)cc2c1cc(Cc1c(Cl)ccc(CN3CC[C@H](C(=O)O)[C@H](C)C3)c1Cl)n2C
InChIInChI=1S/C26H27Cl2F3N2O3/c1-14-8-18(36-26(29,30)31)11-23-20(14)9-17(32(23)3)10-21-22(27)5-4-16(24(21)28)13-33-7-6-19(25(34)35)15(2)12-33/h4-5,8-9,11,15,19H,6-7,10,12-13H2,1-3H3,(H,34,35)/t15-,19+/m1/s1
InChIKeyAKQZPFRSDBCJJF-BEFAXECRSA-N
XLogP6.83
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.41
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid (CID 172681222) is (3S,4S)-1-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid is Cc1cc(OC(F)(F)F)cc2c1cc(Cc1c(Cl)ccc(CN3CC[C@H](C(=O)O)[C@H](C)C3)c1Cl)n2C.
What is the InChIKey of (3S,4S)-1-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid?
The InChIKey is AKQZPFRSDBCJJF-BEFAXECRSA-N. The full InChI is InChI=1S/C26H27Cl2F3N2O3/c1-14-8-18(36-26(29,30)31)11-23-20(14)9-17(32(23)3)10-21-22(27)5-4-16(24(21)28)13-33-7-6-19(25(34)35)15(2)12-33/h4-5,8-9,11,15,19H,6-7,10,12-13H2,1-3H3,(H,34,35)/t15-,19+/m1/s1.
What are the key properties of (3S,4S)-1-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid?
(3S,4S)-1-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid has a molecular weight of 543.41 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 172681222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).