1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperidine-4-carboxylic acid

C24H23F6NO3S — CID 143084589

IUPAC1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperidine-4-carboxylic acid
SMILESCOc1ccccc1Sc1ccc(/C=C/CN2CCC(C(=O)O)CC2)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C24H23F6NO3S/c1-34-17-6-2-3-7-18(17)35-19-9-8-15(20(23(25,26)27)21(19)24(28,29)30)5-4-12-31-13-10-16(11-14-31)22(32)33/h2-9,16H,10-14H2,1H3,(H,32,33)/b5-4+
InChIKeyALZPMXRWXQUJOP-SNAWJCMRSA-N
MW519.51 g/mol
LogP6.69
Rot. Bonds7

About 1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperidine-4-carboxylic acid

1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperidine-4-carboxylic acid (PubChem CID 143084589) has the molecular formula C24H23F6NO3S and a molecular weight of 519.51 g/mol. Its IUPAC name is 1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperidine-4-carboxylic acid
PubChem CID143084589
Molecular FormulaC24H23F6NO3S
Molecular Weight519.51 g/mol
Exact Mass519.13
IUPAC Name1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperidine-4-carboxylic acid
SMILESCOc1ccccc1Sc1ccc(/C=C/CN2CCC(C(=O)O)CC2)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C24H23F6NO3S/c1-34-17-6-2-3-7-18(17)35-19-9-8-15(20(23(25,26)27)21(19)24(28,29)30)5-4-12-31-13-10-16(11-14-31)22(32)33/h2-9,16H,10-14H2,1H3,(H,32,33)/b5-4+
InChIKeyALZPMXRWXQUJOP-SNAWJCMRSA-N
XLogP6.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.51
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperidine-4-carboxylic acid (CID 143084589) is 1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperidine-4-carboxylic acid is COc1ccccc1Sc1ccc(/C=C/CN2CCC(C(=O)O)CC2)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperidine-4-carboxylic acid?
The InChIKey is ALZPMXRWXQUJOP-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H23F6NO3S/c1-34-17-6-2-3-7-18(17)35-19-9-8-15(20(23(25,26)27)21(19)24(28,29)30)5-4-12-31-13-10-16(11-14-31)22(32)33/h2-9,16H,10-14H2,1H3,(H,32,33)/b5-4+.
What are the key properties of 1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperidine-4-carboxylic acid?
1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperidine-4-carboxylic acid has a molecular weight of 519.51 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 143084589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).