tert-butyl (3S)-3-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate

C24H29F3N4O3 — CID 166110445

IUPACtert-butyl (3S)-3-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(=O)N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)C1
InChIInChI=1S/C24H29F3N4O3/c1-23(2,3)34-22(33)31-9-8-16(15-31)21(32)30-12-10-29(11-13-30)19-14-20(24(25,26)27)28-18-7-5-4-6-17(18)19/h4-7,14,16H,8-13,15H2,1-3H3/t16-/m0/s1
InChIKeyKHCWHQFZSRJTCK-INIZCTEOSA-N
MW478.52 g/mol
LogP4.16
Rot. Bonds2

About tert-butyl (3S)-3-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 166110445) has the molecular formula C24H29F3N4O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID166110445
Molecular FormulaC24H29F3N4O3
Molecular Weight478.52 g/mol
Exact Mass478.22
IUPAC Nametert-butyl (3S)-3-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(=O)N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)C1
InChIInChI=1S/C24H29F3N4O3/c1-23(2,3)34-22(33)31-9-8-16(15-31)21(32)30-12-10-29(11-13-30)19-14-20(24(25,26)27)28-18-7-5-4-6-17(18)19/h4-7,14,16H,8-13,15H2,1-3H3/t16-/m0/s1
InChIKeyKHCWHQFZSRJTCK-INIZCTEOSA-N
XLogP4.16
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate (CID 166110445) is tert-butyl (3S)-3-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](C(=O)N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)C1.
What is the InChIKey of tert-butyl (3S)-3-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is KHCWHQFZSRJTCK-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29F3N4O3/c1-23(2,3)34-22(33)31-9-8-16(15-31)21(32)30-12-10-29(11-13-30)19-14-20(24(25,26)27)28-18-7-5-4-6-17(18)19/h4-7,14,16H,8-13,15H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 478.52 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166110445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).