2-[1-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]sulfanylacetic acid

C15H17F6NO2S — CID 162561847

IUPAC2-[1-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]sulfanylacetic acid
SMILESCC1C(N2CCC(SCC(=O)O)C2)=CC(C(F)(F)F)=CC1C(F)(F)F
InChIInChI=1S/C15H17F6NO2S/c1-8-11(15(19,20)21)4-9(14(16,17)18)5-12(8)22-3-2-10(6-22)25-7-13(23)24/h4-5,8,10-11H,2-3,6-7H2,1H3,(H,23,24)
InChIKeyNFPNQFCNSBTAES-UHFFFAOYSA-N
MW389.36 g/mol
LogP4.08
Rot. Bonds4

About 2-[1-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]sulfanylacetic acid

2-[1-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]sulfanylacetic acid (PubChem CID 162561847) has the molecular formula C15H17F6NO2S and a molecular weight of 389.36 g/mol. Its IUPAC name is 2-[1-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]sulfanylacetic acid
PubChem CID162561847
Molecular FormulaC15H17F6NO2S
Molecular Weight389.36 g/mol
Exact Mass389.09
IUPAC Name2-[1-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]sulfanylacetic acid
SMILESCC1C(N2CCC(SCC(=O)O)C2)=CC(C(F)(F)F)=CC1C(F)(F)F
InChIInChI=1S/C15H17F6NO2S/c1-8-11(15(19,20)21)4-9(14(16,17)18)5-12(8)22-3-2-10(6-22)25-7-13(23)24/h4-5,8,10-11H,2-3,6-7H2,1H3,(H,23,24)
InChIKeyNFPNQFCNSBTAES-UHFFFAOYSA-N
XLogP4.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid
CID 58466045
2-(1-methylpiperidin-3-yl)sulfanylacetic acid
CID 116853663
6-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)cyclohepta-1,3,5-triene-1-carboxamide
CID 143290985
methyl 2-[1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate
CID 86264248
(3S,4R)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylic acid
CID 171400769
[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl acetate
CID 90097923
(3S,4S)-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953898
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 165458872
(3S,4S)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953860
1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid;(2S,4R)-1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 87129199
(3S,4S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045551
2-(1,5-dimethyl-3-oxoazepan-4-yl)acetic acid
CID 83485235

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]sulfanylacetic acid (CID 162561847) is 2-[1-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]sulfanylacetic acid is CC1C(N2CCC(SCC(=O)O)C2)=CC(C(F)(F)F)=CC1C(F)(F)F.
What is the InChIKey of 2-[1-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]sulfanylacetic acid?
The InChIKey is NFPNQFCNSBTAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F6NO2S/c1-8-11(15(19,20)21)4-9(14(16,17)18)5-12(8)22-3-2-10(6-22)25-7-13(23)24/h4-5,8,10-11H,2-3,6-7H2,1H3,(H,23,24).
What are the key properties of 2-[1-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]sulfanylacetic acid?
2-[1-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]sulfanylacetic acid has a molecular weight of 389.36 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]sulfanylacetic acid is sourced from PubChem (CID 162561847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).