tert-butyl N-[(3S,4R)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;(3R,4S)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine

C33H34F8N6O2 — CID 137423799

IUPACtert-butyl N-[(3S,4R)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;(3R,4S)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@H]1F.N[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1F
InChIInChI=1S/C19H21F4N3O2.C14H13F4N3/c1-18(2,3)28-17(27)25-14-10-26(9-13(14)20)15-7-6-12(19(21,22)23)16-11(15)5-4-8-24-16;15-10-6-21(7-11(10)19)12-4-3-9(14(16,17)18)13-8(12)2-1-5-20-13/h4-8,13-14H,9-10H2,1-3H3,(H,25,27);1-5,10-11H,6-7,19H2/t13-,14+;10-,11+/m10/s1
InChIKeyZTFZQMQLAZANKL-QILXQLBFSA-N
MW698.66 g/mol
LogP7.04
Rot. Bonds3

About tert-butyl N-[(3S,4R)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;(3R,4S)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine

tert-butyl N-[(3S,4R)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;(3R,4S)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine (PubChem CID 137423799) has the molecular formula C33H34F8N6O2 and a molecular weight of 698.66 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;(3R,4S)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;(3R,4S)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine
PubChem CID137423799
Molecular FormulaC33H34F8N6O2
Molecular Weight698.66 g/mol
Exact Mass698.26
IUPAC Nametert-butyl N-[(3S,4R)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;(3R,4S)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@H]1F.N[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1F
InChIInChI=1S/C19H21F4N3O2.C14H13F4N3/c1-18(2,3)28-17(27)25-14-10-26(9-13(14)20)15-7-6-12(19(21,22)23)16-11(15)5-4-8-24-16;15-10-6-21(7-11(10)19)12-4-3-9(14(16,17)18)13-8(12)2-1-5-20-13/h4-8,13-14H,9-10H2,1-3H3,(H,25,27);1-5,10-11H,6-7,19H2/t13-,14+;10-,11+/m10/s1
InChIKeyZTFZQMQLAZANKL-QILXQLBFSA-N
XLogP7.04
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.66
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(3S,4R)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;(3R,4S)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;(3R,4S)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine?
The IUPAC name of tert-butyl N-[(3S,4R)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;(3R,4S)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine (CID 137423799) is tert-butyl N-[(3S,4R)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;(3R,4S)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine.
What is the SMILES notation for tert-butyl N-[(3S,4R)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;(3R,4S)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine?
The canonical SMILES for tert-butyl N-[(3S,4R)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;(3R,4S)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine is CC(C)(C)OC(=O)N[C@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@H]1F.N[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1F.
What is the InChIKey of tert-butyl N-[(3S,4R)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;(3R,4S)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine?
The InChIKey is ZTFZQMQLAZANKL-QILXQLBFSA-N. The full InChI is InChI=1S/C19H21F4N3O2.C14H13F4N3/c1-18(2,3)28-17(27)25-14-10-26(9-13(14)20)15-7-6-12(19(21,22)23)16-11(15)5-4-8-24-16;15-10-6-21(7-11(10)19)12-4-3-9(14(16,17)18)13-8(12)2-1-5-20-13/h4-8,13-14H,9-10H2,1-3H3,(H,25,27);1-5,10-11H,6-7,19H2/t13-,14+;10-,11+/m10/s1.
What are the key properties of tert-butyl N-[(3S,4R)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;(3R,4S)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine?
tert-butyl N-[(3S,4R)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;(3R,4S)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine has a molecular weight of 698.66 g/mol, XLogP of 7.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;(3R,4S)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine is sourced from PubChem (CID 137423799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).