tert-butyl 2-[5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-amine

C42H51F4N5O2 — CID 157380288

IUPACtert-butyl 2-[5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-amine
SMILESCC(C)(C)OC(=O)CC1CC(C2CC2)CN(c2ccc(C(F)F)c3ncccc23)C1.NC1CC(C2CC2)CN(c2ccc(C(F)F)c3ncccc23)C1
InChIInChI=1S/C24H30F2N2O2.C18H21F2N3/c1-24(2,3)30-21(29)12-15-11-17(16-6-7-16)14-28(13-15)20-9-8-19(23(25)26)22-18(20)5-4-10-27-22;19-18(20)15-5-6-16(14-2-1-7-22-17(14)15)23-9-12(11-3-4-11)8-13(21)10-23/h4-5,8-10,15-17,23H,6-7,11-14H2,1-3H3;1-2,5-7,11-13,18H,3-4,8-10,21H2
InChIKeyBKULLOYXBGASTG-UHFFFAOYSA-N
MW733.90 g/mol
LogP9.49
Rot. Bonds8

About tert-butyl 2-[5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-amine

tert-butyl 2-[5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-amine (PubChem CID 157380288) has the molecular formula C42H51F4N5O2 and a molecular weight of 733.90 g/mol. Its IUPAC name is tert-butyl 2-[5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-amine.

Molecular Properties

Compound Nametert-butyl 2-[5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-amine
PubChem CID157380288
Molecular FormulaC42H51F4N5O2
Molecular Weight733.90 g/mol
Exact Mass733.40
IUPAC Nametert-butyl 2-[5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-amine
SMILESCC(C)(C)OC(=O)CC1CC(C2CC2)CN(c2ccc(C(F)F)c3ncccc23)C1.NC1CC(C2CC2)CN(c2ccc(C(F)F)c3ncccc23)C1
InChIInChI=1S/C24H30F2N2O2.C18H21F2N3/c1-24(2,3)30-21(29)12-15-11-17(16-6-7-16)14-28(13-15)20-9-8-19(23(25)26)22-18(20)5-4-10-27-22;19-18(20)15-5-6-16(14-2-1-7-22-17(14)15)23-9-12(11-3-4-11)8-13(21)10-23/h4-5,8-10,15-17,23H,6-7,11-14H2,1-3H3;1-2,5-7,11-13,18H,3-4,8-10,21H2
InChIKeyBKULLOYXBGASTG-UHFFFAOYSA-N
XLogP9.49
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.90
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-amine?
The IUPAC name of tert-butyl 2-[5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-amine (CID 157380288) is tert-butyl 2-[5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-amine.
What is the SMILES notation for tert-butyl 2-[5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-amine?
The canonical SMILES for tert-butyl 2-[5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-amine is CC(C)(C)OC(=O)CC1CC(C2CC2)CN(c2ccc(C(F)F)c3ncccc23)C1.NC1CC(C2CC2)CN(c2ccc(C(F)F)c3ncccc23)C1.
What is the InChIKey of tert-butyl 2-[5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-amine?
The InChIKey is BKULLOYXBGASTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2O2.C18H21F2N3/c1-24(2,3)30-21(29)12-15-11-17(16-6-7-16)14-28(13-15)20-9-8-19(23(25)26)22-18(20)5-4-10-27-22;19-18(20)15-5-6-16(14-2-1-7-22-17(14)15)23-9-12(11-3-4-11)8-13(21)10-23/h4-5,8-10,15-17,23H,6-7,11-14H2,1-3H3;1-2,5-7,11-13,18H,3-4,8-10,21H2.
What are the key properties of tert-butyl 2-[5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-amine?
tert-butyl 2-[5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-amine has a molecular weight of 733.90 g/mol, XLogP of 9.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;5-cyclopropyl-1-[8-(difluoromethyl)quinolin-5-yl]piperidin-3-amine is sourced from PubChem (CID 157380288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).