(2R)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4-(6-methyl-2-pyridinyl)piperazine-1-carboxamide

C22H28FN5O — CID 95788899

IUPAC(2R)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4-(6-methyl-2-pyridinyl)piperazine-1-carboxamide
SMILESCc1cccc(N2CCN(C(=O)Nc3ccc(N4CCCC4)c(F)c3)[C@H](C)C2)n1
InChIInChI=1S/C22H28FN5O/c1-16-6-5-7-21(24-16)27-12-13-28(17(2)15-27)22(29)25-18-8-9-20(19(23)14-18)26-10-3-4-11-26/h5-9,14,17H,3-4,10-13,15H2,1-2H3,(H,25,29)/t17-/m1/s1
InChIKeyUZKVPVPEPSNOAG-QGZVFWFLSA-N
MW397.50 g/mol
LogP3.87
Rot. Bonds3

About (2R)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4-(6-methyl-2-pyridinyl)piperazine-1-carboxamide

(2R)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4-(6-methyl-2-pyridinyl)piperazine-1-carboxamide (PubChem CID 95788899) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is (2R)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4-(6-methyl-2-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4-(6-methyl-2-pyridinyl)piperazine-1-carboxamide
PubChem CID95788899
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name(2R)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4-(6-methyl-2-pyridinyl)piperazine-1-carboxamide
SMILESCc1cccc(N2CCN(C(=O)Nc3ccc(N4CCCC4)c(F)c3)[C@H](C)C2)n1
InChIInChI=1S/C22H28FN5O/c1-16-6-5-7-21(24-16)27-12-13-28(17(2)15-27)22(29)25-18-8-9-20(19(23)14-18)26-10-3-4-11-26/h5-9,14,17H,3-4,10-13,15H2,1-2H3,(H,25,29)/t17-/m1/s1
InChIKeyUZKVPVPEPSNOAG-QGZVFWFLSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-tert-butylphenyl)-2-methyl-4-(6-methyl-2-pyridinyl)piperazine-1-carboxamide
CID 20720897
1-[3-fluoro-4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 133313515
N-(4-carbamoyl-3-fluorophenyl)-4-(2-fluorophenyl)-2-methylpiperazine-1-carboxamide
CID 119046286
(3-hydroxyphenyl)-[2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 86785861
N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497
methyl N-(3-fluoro-4-piperidin-1-ylphenyl)carbamate
CID 90707355
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)cyclopropanecarboxamide
CID 47311897
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 5030971
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)imidazole-1-carboxamide
CID 81257908
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanamide
CID 47311900
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443142
N-(3,4-difluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 5213105

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4-(6-methyl-2-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of (2R)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4-(6-methyl-2-pyridinyl)piperazine-1-carboxamide (CID 95788899) is (2R)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4-(6-methyl-2-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4-(6-methyl-2-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for (2R)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4-(6-methyl-2-pyridinyl)piperazine-1-carboxamide is Cc1cccc(N2CCN(C(=O)Nc3ccc(N4CCCC4)c(F)c3)[C@H](C)C2)n1.
What is the InChIKey of (2R)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4-(6-methyl-2-pyridinyl)piperazine-1-carboxamide?
The InChIKey is UZKVPVPEPSNOAG-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28FN5O/c1-16-6-5-7-21(24-16)27-12-13-28(17(2)15-27)22(29)25-18-8-9-20(19(23)14-18)26-10-3-4-11-26/h5-9,14,17H,3-4,10-13,15H2,1-2H3,(H,25,29)/t17-/m1/s1.
What are the key properties of (2R)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4-(6-methyl-2-pyridinyl)piperazine-1-carboxamide?
(2R)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4-(6-methyl-2-pyridinyl)piperazine-1-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4-(6-methyl-2-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 95788899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).