4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-isocyanophenyl)piperazine-1-carboxamide

C21H29FN6O2 — CID 140599816

IUPAC4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-isocyanophenyl)piperazine-1-carboxamide
SMILES[C-]#[N+]c1ccc(NC(=O)N2CCN(C(=O)[C@H]3CN(C(C)(C)C)CCN3)CC2)cc1F
InChIInChI=1S/C21H29FN6O2/c1-21(2,3)28-8-7-24-18(14-28)19(29)26-9-11-27(12-10-26)20(30)25-15-5-6-17(23-4)16(22)13-15/h5-6,13,18,24H,7-12,14H2,1-3H3,(H,25,30)/t18-/m1/s1
InChIKeyHPLUAWDHSWPECX-GOSISDBHSA-N
MW416.50 g/mol
LogP2.12
Rot. Bonds2

About 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-isocyanophenyl)piperazine-1-carboxamide

4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-isocyanophenyl)piperazine-1-carboxamide (PubChem CID 140599816) has the molecular formula C21H29FN6O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-isocyanophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-isocyanophenyl)piperazine-1-carboxamide
PubChem CID140599816
Molecular FormulaC21H29FN6O2
Molecular Weight416.50 g/mol
Exact Mass416.23
IUPAC Name4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-isocyanophenyl)piperazine-1-carboxamide
SMILES[C-]#[N+]c1ccc(NC(=O)N2CCN(C(=O)[C@H]3CN(C(C)(C)C)CCN3)CC2)cc1F
InChIInChI=1S/C21H29FN6O2/c1-21(2,3)28-8-7-24-18(14-28)19(29)26-9-11-27(12-10-26)20(30)25-15-5-6-17(23-4)16(22)13-15/h5-6,13,18,24H,7-12,14H2,1-3H3,(H,25,30)/t18-/m1/s1
InChIKeyHPLUAWDHSWPECX-GOSISDBHSA-N
XLogP2.12
TPSA72.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide
CID 71004610
tert-butyl (3R)-3-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate
CID 67220684
N-(4-bromo-3-fluorophenyl)-3-methylpiperazine-1-carboxamide;hydrochloride
CID 171854826
N-(3,4-difluorophenyl)-4-methylpiperazine-1-carboxamide
CID 21019691
[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-[(2R)-4-tert-butylpiperazin-2-yl]methanone
CID 141271902
N-(4-fluorophenyl)-2-[(3R)-3-methylpiperazin-1-yl]acetamide
CID 104975542
N-(4-chlorophenyl)-4-(1,3-thiazolidine-4-carbonyl)piperazine-1-carboxamide
CID 110812149
4-(cyclopropanecarbonyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 74246966
N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 90728139
N-(3-isocyano-4-propan-2-ylsulfonylphenyl)pyrrolidine-1-carboxamide
CID 58788926
4-tert-butyl-N-[3-fluoro-4-[(2-oxo-1H-quinolin-6-yl)oxy]phenyl]piperazine-1-carboxamide
CID 162651620
N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 47456948

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-isocyanophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-isocyanophenyl)piperazine-1-carboxamide (CID 140599816) is 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-isocyanophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-isocyanophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-isocyanophenyl)piperazine-1-carboxamide is [C-]#[N+]c1ccc(NC(=O)N2CCN(C(=O)[C@H]3CN(C(C)(C)C)CCN3)CC2)cc1F.
What is the InChIKey of 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-isocyanophenyl)piperazine-1-carboxamide?
The InChIKey is HPLUAWDHSWPECX-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29FN6O2/c1-21(2,3)28-8-7-24-18(14-28)19(29)26-9-11-27(12-10-26)20(30)25-15-5-6-17(23-4)16(22)13-15/h5-6,13,18,24H,7-12,14H2,1-3H3,(H,25,30)/t18-/m1/s1.
What are the key properties of 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-isocyanophenyl)piperazine-1-carboxamide?
4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-isocyanophenyl)piperazine-1-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-isocyanophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 140599816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).