(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid

C26H31F3N2O3 — CID 157209727

IUPAC(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)[C@H](c1ccccc1C(F)(F)F)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
InChIInChI=1S/C26H31F3N2O3/c27-26(28,29)22-10-3-2-9-21(22)24(25(32)33)31-15-14-20(17-31)34-16-6-5-8-19-13-12-18-7-1-4-11-23(18)30-19/h2-3,9-10,12-13,20,24H,1,4-8,11,14-17H2,(H,32,33)/t20-,24+/m1/s1
InChIKeyPLDFHHOTLOFADB-YKSBVNFPSA-N
MW476.54 g/mol
LogP5.22
Rot. Bonds9

About (2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid

(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid (PubChem CID 157209727) has the molecular formula C26H31F3N2O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid
PubChem CID157209727
Molecular FormulaC26H31F3N2O3
Molecular Weight476.54 g/mol
Exact Mass476.23
IUPAC Name(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)[C@H](c1ccccc1C(F)(F)F)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
InChIInChI=1S/C26H31F3N2O3/c27-26(28,29)22-10-3-2-9-21(22)24(25(32)33)31-15-14-20(17-31)34-16-6-5-8-19-13-12-18-7-1-4-11-23(18)30-19/h2-3,9-10,12-13,20,24H,1,4-8,11,14-17H2,(H,32,33)/t20-,24+/m1/s1
InChIKeyPLDFHHOTLOFADB-YKSBVNFPSA-N
XLogP5.22
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 135312372
2-[3-[4-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 135312373
2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 135312490
2-[3-[4-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 135312491
2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 135312614
2-[3-[4-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 135312616
(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 142418934
(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 142418988
(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 142419019
(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 142419021
2-[2-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 146417446
2-[2-(1,1-Difluoroethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 146417449

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of (2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid (CID 157209727) is (2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for (2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for (2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid is O=C(O)[C@H](c1ccccc1C(F)(F)F)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.
What is the InChIKey of (2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is PLDFHHOTLOFADB-YKSBVNFPSA-N. The full InChI is InChI=1S/C26H31F3N2O3/c27-26(28,29)22-10-3-2-9-21(22)24(25(32)33)31-15-14-20(17-31)34-16-6-5-8-19-13-12-18-7-1-4-11-23(18)30-19/h2-3,9-10,12-13,20,24H,1,4-8,11,14-17H2,(H,32,33)/t20-,24+/m1/s1.
What are the key properties of (2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid?
(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 476.54 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 157209727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).