tert-butyl 3,3-difluoro-4-[2-[[(4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate

C27H33F5N4O3 — CID 142520319

IUPACtert-butyl 3,3-difluoro-4-[2-[[(4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)CC1NC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C27H33F5N4O3/c1-16-13-36(21-8-7-19(27(30,31)32)23-18(21)6-5-10-33-23)14-20(16)34-22(37)12-17-9-11-35(15-26(17,28)29)24(38)39-25(2,3)4/h5-8,10,16-17,20H,9,11-15H2,1-4H3,(H,34,37)/t16-,17?,20?/m1/s1
InChIKeyDQPVSBUKGSIORJ-ZRZPHAQCSA-N
MW556.58 g/mol
LogP5.48
Rot. Bonds4

About tert-butyl 3,3-difluoro-4-[2-[[(4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 3,3-difluoro-4-[2-[[(4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 142520319) has the molecular formula C27H33F5N4O3 and a molecular weight of 556.58 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-[2-[[(4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-[2-[[(4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID142520319
Molecular FormulaC27H33F5N4O3
Molecular Weight556.58 g/mol
Exact Mass556.25
IUPAC Nametert-butyl 3,3-difluoro-4-[2-[[(4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)CC1NC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C27H33F5N4O3/c1-16-13-36(21-8-7-19(27(30,31)32)23-18(21)6-5-10-33-23)14-20(16)34-22(37)12-17-9-11-35(15-26(17,28)29)24(38)39-25(2,3)4/h5-8,10,16-17,20H,9,11-15H2,1-4H3,(H,34,37)/t16-,17?,20?/m1/s1
InChIKeyDQPVSBUKGSIORJ-ZRZPHAQCSA-N
XLogP5.48
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.58
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3,3-difluoro-4-[2-[[(4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-[2-[[(4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-4-[2-[[(4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate (CID 142520319) is tert-butyl 3,3-difluoro-4-[2-[[(4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-[2-[[(4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-4-[2-[[(4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate is C[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)CC1NC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1(F)F.
What is the InChIKey of tert-butyl 3,3-difluoro-4-[2-[[(4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is DQPVSBUKGSIORJ-ZRZPHAQCSA-N. The full InChI is InChI=1S/C27H33F5N4O3/c1-16-13-36(21-8-7-19(27(30,31)32)23-18(21)6-5-10-33-23)14-20(16)34-22(37)12-17-9-11-35(15-26(17,28)29)24(38)39-25(2,3)4/h5-8,10,16-17,20H,9,11-15H2,1-4H3,(H,34,37)/t16-,17?,20?/m1/s1.
What are the key properties of tert-butyl 3,3-difluoro-4-[2-[[(4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 3,3-difluoro-4-[2-[[(4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 556.58 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-[2-[[(4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 142520319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).