2-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]-5-(trifluoromethyl)pyridine

C18H17Cl2F3N2O — CID 59513657

IUPAC2-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]-5-(trifluoromethyl)pyridine
SMILESC[C@H](Oc1ccc(C(F)(F)F)cn1)[C@H]1CNC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2F3N2O/c1-10(26-17-5-3-12(7-25-17)18(21,22)23)13-8-24-9-14(13)11-2-4-15(19)16(20)6-11/h2-7,10,13-14,24H,8-9H2,1H3/t10-,13+,14+/m0/s1
InChIKeyZGOMNLGNLAFFBR-ZLKJLUDKSA-N
MW405.25 g/mol
LogP5.18
Rot. Bonds4

About 2-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]-5-(trifluoromethyl)pyridine

2-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]-5-(trifluoromethyl)pyridine (PubChem CID 59513657) has the molecular formula C18H17Cl2F3N2O and a molecular weight of 405.25 g/mol. Its IUPAC name is 2-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]-5-(trifluoromethyl)pyridine
PubChem CID59513657
Molecular FormulaC18H17Cl2F3N2O
Molecular Weight405.25 g/mol
Exact Mass404.07
IUPAC Name2-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]-5-(trifluoromethyl)pyridine
SMILESC[C@H](Oc1ccc(C(F)(F)F)cn1)[C@H]1CNC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2F3N2O/c1-10(26-17-5-3-12(7-25-17)18(21,22)23)13-8-24-9-14(13)11-2-4-15(19)16(20)6-11/h2-7,10,13-14,24H,8-9H2,1H3/t10-,13+,14+/m0/s1
InChIKeyZGOMNLGNLAFFBR-ZLKJLUDKSA-N
XLogP5.18
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.25
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]-5-(trifluoromethyl)pyridine (CID 59513657) is 2-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]-5-(trifluoromethyl)pyridine is C[C@H](Oc1ccc(C(F)(F)F)cn1)[C@H]1CNC[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]-5-(trifluoromethyl)pyridine?
The InChIKey is ZGOMNLGNLAFFBR-ZLKJLUDKSA-N. The full InChI is InChI=1S/C18H17Cl2F3N2O/c1-10(26-17-5-3-12(7-25-17)18(21,22)23)13-8-24-9-14(13)11-2-4-15(19)16(20)6-11/h2-7,10,13-14,24H,8-9H2,1H3/t10-,13+,14+/m0/s1.
What are the key properties of 2-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]-5-(trifluoromethyl)pyridine?
2-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]-5-(trifluoromethyl)pyridine has a molecular weight of 405.25 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 59513657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).