tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate

C26H34F3N5O3 — CID 129251082

IUPACtert-butyl N-[1-[2-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate
SMILESC[C@@H]1CNC[C@](NC(=O)CN2CC(NC(=O)OC(C)(C)C)C2)(c2ccc(C(F)(F)F)c3ncccc23)C1
InChIInChI=1S/C26H34F3N5O3/c1-16-10-25(15-30-11-16,19-7-8-20(26(27,28)29)22-18(19)6-5-9-31-22)33-21(35)14-34-12-17(13-34)32-23(36)37-24(2,3)4/h5-9,16-17,30H,10-15H2,1-4H3,(H,32,36)(H,33,35)/t16-,25-/m0/s1
InChIKeyZMFRRHFMCUVCLS-LMKMVOKYSA-N
MW521.58 g/mol
LogP3.40
Rot. Bonds5

About tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate

tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate (PubChem CID 129251082) has the molecular formula C26H34F3N5O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate
PubChem CID129251082
Molecular FormulaC26H34F3N5O3
Molecular Weight521.58 g/mol
Exact Mass521.26
IUPAC Nametert-butyl N-[1-[2-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate
SMILESC[C@@H]1CNC[C@](NC(=O)CN2CC(NC(=O)OC(C)(C)C)C2)(c2ccc(C(F)(F)F)c3ncccc23)C1
InChIInChI=1S/C26H34F3N5O3/c1-16-10-25(15-30-11-16,19-7-8-20(26(27,28)29)22-18(19)6-5-9-31-22)33-21(35)14-34-12-17(13-34)32-23(36)37-24(2,3)4/h5-9,16-17,30H,10-15H2,1-4H3,(H,32,36)(H,33,35)/t16-,25-/m0/s1
InChIKeyZMFRRHFMCUVCLS-LMKMVOKYSA-N
XLogP3.40
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate (CID 129251082) is tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate is C[C@@H]1CNC[C@](NC(=O)CN2CC(NC(=O)OC(C)(C)C)C2)(c2ccc(C(F)(F)F)c3ncccc23)C1.
What is the InChIKey of tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate?
The InChIKey is ZMFRRHFMCUVCLS-LMKMVOKYSA-N. The full InChI is InChI=1S/C26H34F3N5O3/c1-16-10-25(15-30-11-16,19-7-8-20(26(27,28)29)22-18(19)6-5-9-31-22)33-21(35)14-34-12-17(13-34)32-23(36)37-24(2,3)4/h5-9,16-17,30H,10-15H2,1-4H3,(H,32,36)(H,33,35)/t16-,25-/m0/s1.
What are the key properties of tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate?
tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate has a molecular weight of 521.58 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 129251082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).