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

C21H32FN5O2 — CID 71004610

IUPAC4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(C(=O)[C@H]3CN(C(C)(C)C)CCN3)CC2)cc1F
InChIInChI=1S/C21H32FN5O2/c1-15-5-6-16(13-17(15)22)24-20(29)26-11-9-25(10-12-26)19(28)18-14-27(8-7-23-18)21(2,3)4/h5-6,13,18,23H,7-12,14H2,1-4H3,(H,24,29)/t18-/m1/s1
InChIKeyQTFJYZBOUYEAIL-GOSISDBHSA-N
MW405.52 g/mol
LogP1.88
Rot. Bonds2

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

4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide (PubChem CID 71004610) has the molecular formula C21H32FN5O2 and a molecular weight of 405.52 g/mol. Its IUPAC name is 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide
PubChem CID71004610
Molecular FormulaC21H32FN5O2
Molecular Weight405.52 g/mol
Exact Mass405.25
IUPAC Name4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(C(=O)[C@H]3CN(C(C)(C)C)CCN3)CC2)cc1F
InChIInChI=1S/C21H32FN5O2/c1-15-5-6-16(13-17(15)22)24-20(29)26-11-9-25(10-12-26)19(28)18-14-27(8-7-23-18)21(2,3)4/h5-6,13,18,23H,7-12,14H2,1-4H3,(H,24,29)/t18-/m1/s1
InChIKeyQTFJYZBOUYEAIL-GOSISDBHSA-N
XLogP1.88
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-isocyanophenyl)piperazine-1-carboxamide
CID 140599816
N-(3-fluoro-4-methylphenyl)-3-methylpiperidine-1-carboxamide
CID 17087793
tert-butyl (3R)-3-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate
CID 67220684
(3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 72872228
(4aR,8aS)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944607
(4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944608
4-(2-aminoethyl)-N-(3-fluoro-4-methylphenyl)piperidine-1-carboxamide;dihydrochloride
CID 155823381
N-(3-fluoro-4-methylphenyl)-4-[(1S)-1-phenylethyl]piperazine-1-carboxamide
CID 92757467
N-(4-bromo-3-fluorophenyl)-3-methylpiperazine-1-carboxamide;hydrochloride
CID 171854826
N-(3-fluoro-4-methylphenyl)-4-(naphthalen-1-ylmethyl)piperazine-1-carboxamide
CID 17087632
4-(3,5-dichloro-4-pyridinyl)-N-(3-fluoro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 118326998
N-(3-fluoro-4-methylphenyl)-4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 56922523

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide (CID 71004610) is 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide is Cc1ccc(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-methylphenyl)piperazine-1-carboxamide?
The InChIKey is QTFJYZBOUYEAIL-GOSISDBHSA-N. The full InChI is InChI=1S/C21H32FN5O2/c1-15-5-6-16(13-17(15)22)24-20(29)26-11-9-25(10-12-26)19(28)18-14-27(8-7-23-18)21(2,3)4/h5-6,13,18,23H,7-12,14H2,1-4H3,(H,24,29)/t18-/m1/s1.
What are the key properties of 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide?
4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 405.52 g/mol, XLogP of 1.88, 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-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 71004610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).