1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4,4-dimethyl-3H-quinolin-2-one;1-(4-chlorobutyl)-4,4-dimethyl-3H-quinolin-2-one

C43H58ClF3N6O2 — CID 159110517

IUPAC1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4,4-dimethyl-3H-quinolin-2-one;1-(4-chlorobutyl)-4,4-dimethyl-3H-quinolin-2-one
SMILESCC(C)(C)c1nc(N2CCN(CCCCN3C(=O)CC(C)(C)c4ccccc43)CC2)cc(C(F)(F)F)n1.CC1(C)CC(=O)N(CCCCCl)c2ccccc21
InChIInChI=1S/C28H38F3N5O.C15H20ClNO/c1-26(2,3)25-32-22(28(29,30)31)18-23(33-25)35-16-14-34(15-17-35)12-8-9-13-36-21-11-7-6-10-20(21)27(4,5)19-24(36)37;1-15(2)11-14(18)17(10-6-5-9-16)13-8-4-3-7-12(13)15/h6-7,10-11,18H,8-9,12-17,19H2,1-5H3;3-4,7-8H,5-6,9-11H2,1-2H3
InChIKeyKEKRZFQPYMRKOO-UHFFFAOYSA-N
MW783.42 g/mol
LogP9.13
Rot. Bonds10

About 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4,4-dimethyl-3H-quinolin-2-one;1-(4-chlorobutyl)-4,4-dimethyl-3H-quinolin-2-one

1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4,4-dimethyl-3H-quinolin-2-one;1-(4-chlorobutyl)-4,4-dimethyl-3H-quinolin-2-one (PubChem CID 159110517) has the molecular formula C43H58ClF3N6O2 and a molecular weight of 783.42 g/mol. Its IUPAC name is 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4,4-dimethyl-3H-quinolin-2-one;1-(4-chlorobutyl)-4,4-dimethyl-3H-quinolin-2-one.

Molecular Properties

Compound Name1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4,4-dimethyl-3H-quinolin-2-one;1-(4-chlorobutyl)-4,4-dimethyl-3H-quinolin-2-one
PubChem CID159110517
Molecular FormulaC43H58ClF3N6O2
Molecular Weight783.42 g/mol
Exact Mass782.43
IUPAC Name1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4,4-dimethyl-3H-quinolin-2-one;1-(4-chlorobutyl)-4,4-dimethyl-3H-quinolin-2-one
SMILESCC(C)(C)c1nc(N2CCN(CCCCN3C(=O)CC(C)(C)c4ccccc43)CC2)cc(C(F)(F)F)n1.CC1(C)CC(=O)N(CCCCCl)c2ccccc21
InChIInChI=1S/C28H38F3N5O.C15H20ClNO/c1-26(2,3)25-32-22(28(29,30)31)18-23(33-25)35-16-14-34(15-17-35)12-8-9-13-36-21-11-7-6-10-20(21)27(4,5)19-24(36)37;1-15(2)11-14(18)17(10-6-5-9-16)13-8-4-3-7-12(13)15/h6-7,10-11,18H,8-9,12-17,19H2,1-5H3;3-4,7-8H,5-6,9-11H2,1-2H3
InChIKeyKEKRZFQPYMRKOO-UHFFFAOYSA-N
XLogP9.13
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.42
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4,4-dimethyl-3H-quinolin-2-one;1-(4-chlorobutyl)-4,4-dimethyl-3H-quinolin-2-one?
The IUPAC name of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4,4-dimethyl-3H-quinolin-2-one;1-(4-chlorobutyl)-4,4-dimethyl-3H-quinolin-2-one (CID 159110517) is 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4,4-dimethyl-3H-quinolin-2-one;1-(4-chlorobutyl)-4,4-dimethyl-3H-quinolin-2-one.
What is the SMILES notation for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4,4-dimethyl-3H-quinolin-2-one;1-(4-chlorobutyl)-4,4-dimethyl-3H-quinolin-2-one?
The canonical SMILES for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4,4-dimethyl-3H-quinolin-2-one;1-(4-chlorobutyl)-4,4-dimethyl-3H-quinolin-2-one is CC(C)(C)c1nc(N2CCN(CCCCN3C(=O)CC(C)(C)c4ccccc43)CC2)cc(C(F)(F)F)n1.CC1(C)CC(=O)N(CCCCCl)c2ccccc21.
What is the InChIKey of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4,4-dimethyl-3H-quinolin-2-one;1-(4-chlorobutyl)-4,4-dimethyl-3H-quinolin-2-one?
The InChIKey is KEKRZFQPYMRKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N5O.C15H20ClNO/c1-26(2,3)25-32-22(28(29,30)31)18-23(33-25)35-16-14-34(15-17-35)12-8-9-13-36-21-11-7-6-10-20(21)27(4,5)19-24(36)37;1-15(2)11-14(18)17(10-6-5-9-16)13-8-4-3-7-12(13)15/h6-7,10-11,18H,8-9,12-17,19H2,1-5H3;3-4,7-8H,5-6,9-11H2,1-2H3.
What are the key properties of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4,4-dimethyl-3H-quinolin-2-one;1-(4-chlorobutyl)-4,4-dimethyl-3H-quinolin-2-one?
1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4,4-dimethyl-3H-quinolin-2-one;1-(4-chlorobutyl)-4,4-dimethyl-3H-quinolin-2-one has a molecular weight of 783.42 g/mol, XLogP of 9.13, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4,4-dimethyl-3H-quinolin-2-one;1-(4-chlorobutyl)-4,4-dimethyl-3H-quinolin-2-one is sourced from PubChem (CID 159110517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).