(2R)-4-[3-(fluoromethyl)-2-pyridinyl]-2-methyl-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)piperazine-1-carboxamide

C22H28FN5O — CID 71016667

IUPAC(2R)-4-[3-(fluoromethyl)-2-pyridinyl]-2-methyl-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncccc2CF)CCN1C(=O)Nc1ccc2c(c1)N(C)CCC2
InChIInChI=1S/C22H28FN5O/c1-16-15-27(21-18(14-23)5-3-9-24-21)11-12-28(16)22(29)25-19-8-7-17-6-4-10-26(2)20(17)13-19/h3,5,7-9,13,16H,4,6,10-12,14-15H2,1-2H3,(H,25,29)/t16-/m1/s1
InChIKeyYCSVGSLJJQLXMB-MRXNPFEDSA-N
MW397.50 g/mol
LogP3.68
Rot. Bonds3

About (2R)-4-[3-(fluoromethyl)-2-pyridinyl]-2-methyl-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)piperazine-1-carboxamide

(2R)-4-[3-(fluoromethyl)-2-pyridinyl]-2-methyl-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)piperazine-1-carboxamide (PubChem CID 71016667) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is (2R)-4-[3-(fluoromethyl)-2-pyridinyl]-2-methyl-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-[3-(fluoromethyl)-2-pyridinyl]-2-methyl-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)piperazine-1-carboxamide
PubChem CID71016667
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name(2R)-4-[3-(fluoromethyl)-2-pyridinyl]-2-methyl-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncccc2CF)CCN1C(=O)Nc1ccc2c(c1)N(C)CCC2
InChIInChI=1S/C22H28FN5O/c1-16-15-27(21-18(14-23)5-3-9-24-21)11-12-28(16)22(29)25-19-8-7-17-6-4-10-26(2)20(17)13-19/h3,5,7-9,13,16H,4,6,10-12,14-15H2,1-2H3,(H,25,29)/t16-/m1/s1
InChIKeyYCSVGSLJJQLXMB-MRXNPFEDSA-N
XLogP3.68
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-(fluoromethyl)-2-pyridinyl]-2-methyl-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)piperazine-1-carboxamide?
The IUPAC name of (2R)-4-[3-(fluoromethyl)-2-pyridinyl]-2-methyl-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)piperazine-1-carboxamide (CID 71016667) is (2R)-4-[3-(fluoromethyl)-2-pyridinyl]-2-methyl-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)piperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-[3-(fluoromethyl)-2-pyridinyl]-2-methyl-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)piperazine-1-carboxamide?
The canonical SMILES for (2R)-4-[3-(fluoromethyl)-2-pyridinyl]-2-methyl-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)piperazine-1-carboxamide is C[C@@H]1CN(c2ncccc2CF)CCN1C(=O)Nc1ccc2c(c1)N(C)CCC2.
What is the InChIKey of (2R)-4-[3-(fluoromethyl)-2-pyridinyl]-2-methyl-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)piperazine-1-carboxamide?
The InChIKey is YCSVGSLJJQLXMB-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28FN5O/c1-16-15-27(21-18(14-23)5-3-9-24-21)11-12-28(16)22(29)25-19-8-7-17-6-4-10-26(2)20(17)13-19/h3,5,7-9,13,16H,4,6,10-12,14-15H2,1-2H3,(H,25,29)/t16-/m1/s1.
What are the key properties of (2R)-4-[3-(fluoromethyl)-2-pyridinyl]-2-methyl-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)piperazine-1-carboxamide?
(2R)-4-[3-(fluoromethyl)-2-pyridinyl]-2-methyl-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)piperazine-1-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[3-(fluoromethyl)-2-pyridinyl]-2-methyl-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)piperazine-1-carboxamide is sourced from PubChem (CID 71016667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).