tert-butyl N-[7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinolin-2-yl]carbamate

C25H27ClFN5O3 — CID 21101591

IUPACtert-butyl N-[7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinolin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C25H27ClFN5O3/c1-25(2,3)35-24(34)30-22-15-21(19-9-4-16(26)14-20(19)29-22)31-10-12-32(13-11-31)23(33)28-18-7-5-17(27)6-8-18/h4-9,14-15H,10-13H2,1-3H3,(H,28,33)(H,29,30,34)
InChIKeyQNVJLYWLBZXULZ-UHFFFAOYSA-N
MW499.97 g/mol
LogP5.73
Rot. Bonds3

About tert-butyl N-[7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinolin-2-yl]carbamate

tert-butyl N-[7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinolin-2-yl]carbamate (PubChem CID 21101591) has the molecular formula C25H27ClFN5O3 and a molecular weight of 499.97 g/mol. Its IUPAC name is tert-butyl N-[7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinolin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinolin-2-yl]carbamate
PubChem CID21101591
Molecular FormulaC25H27ClFN5O3
Molecular Weight499.97 g/mol
Exact Mass499.18
IUPAC Nametert-butyl N-[7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinolin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C25H27ClFN5O3/c1-25(2,3)35-24(34)30-22-15-21(19-9-4-16(26)14-20(19)29-22)31-10-12-32(13-11-31)23(33)28-18-7-5-17(27)6-8-18/h4-9,14-15H,10-13H2,1-3H3,(H,28,33)(H,29,30,34)
InChIKeyQNVJLYWLBZXULZ-UHFFFAOYSA-N
XLogP5.73
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.97
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinolin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinolin-2-yl]carbamate (CID 21101591) is tert-butyl N-[7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinolin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinolin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinolin-2-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c2ccc(Cl)cc2n1.
What is the InChIKey of tert-butyl N-[7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinolin-2-yl]carbamate?
The InChIKey is QNVJLYWLBZXULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O3/c1-25(2,3)35-24(34)30-22-15-21(19-9-4-16(26)14-20(19)29-22)31-10-12-32(13-11-31)23(33)28-18-7-5-17(27)6-8-18/h4-9,14-15H,10-13H2,1-3H3,(H,28,33)(H,29,30,34).
What are the key properties of tert-butyl N-[7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinolin-2-yl]carbamate?
tert-butyl N-[7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinolin-2-yl]carbamate has a molecular weight of 499.97 g/mol, XLogP of 5.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinolin-2-yl]carbamate is sourced from PubChem (CID 21101591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).