(3S)-3-N-(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide

C19H30FN3O2 — CID 153400172

IUPAC(3S)-3-N-(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide
SMILESCC1=C(F)CC(C)(NC(=O)[C@H]2CCCN(C(=O)NCC(C)C)C2)C=C1
InChIInChI=1S/C19H30FN3O2/c1-13(2)11-21-18(25)23-9-5-6-15(12-23)17(24)22-19(4)8-7-14(3)16(20)10-19/h7-8,13,15H,5-6,9-12H2,1-4H3,(H,21,25)(H,22,24)/t15-,19?/m0/s1
InChIKeyOZFYSSZIORMDTP-FUKCDUGKSA-N
MW351.47 g/mol
LogP3.14
Rot. Bonds4

About (3S)-3-N-(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide

(3S)-3-N-(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide (PubChem CID 153400172) has the molecular formula C19H30FN3O2 and a molecular weight of 351.47 g/mol. Its IUPAC name is (3S)-3-N-(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-3-N-(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide
PubChem CID153400172
Molecular FormulaC19H30FN3O2
Molecular Weight351.47 g/mol
Exact Mass351.23
IUPAC Name(3S)-3-N-(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide
SMILESCC1=C(F)CC(C)(NC(=O)[C@H]2CCCN(C(=O)NCC(C)C)C2)C=C1
InChIInChI=1S/C19H30FN3O2/c1-13(2)11-21-18(25)23-9-5-6-15(12-23)17(24)22-19(4)8-7-14(3)16(20)10-19/h7-8,13,15H,5-6,9-12H2,1-4H3,(H,21,25)(H,22,24)/t15-,19?/m0/s1
InChIKeyOZFYSSZIORMDTP-FUKCDUGKSA-N
XLogP3.14
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide?
The IUPAC name of (3S)-3-N-(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide (CID 153400172) is (3S)-3-N-(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-3-N-(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide?
The canonical SMILES for (3S)-3-N-(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide is CC1=C(F)CC(C)(NC(=O)[C@H]2CCCN(C(=O)NCC(C)C)C2)C=C1.
What is the InChIKey of (3S)-3-N-(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide?
The InChIKey is OZFYSSZIORMDTP-FUKCDUGKSA-N. The full InChI is InChI=1S/C19H30FN3O2/c1-13(2)11-21-18(25)23-9-5-6-15(12-23)17(24)22-19(4)8-7-14(3)16(20)10-19/h7-8,13,15H,5-6,9-12H2,1-4H3,(H,21,25)(H,22,24)/t15-,19?/m0/s1.
What are the key properties of (3S)-3-N-(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide?
(3S)-3-N-(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide has a molecular weight of 351.47 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide is sourced from PubChem (CID 153400172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).