N-[(2R)-1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylbutanamide

C23H39FN2O — CID 58458028

IUPACN-[(2R)-1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@@H](CN1CCC(C2=CC=C(F)CC2)C(C)(C)C1)C(C)C
InChIInChI=1S/C23H39FN2O/c1-16(2)13-22(27)25-21(17(3)4)14-26-12-11-20(23(5,6)15-26)18-7-9-19(24)10-8-18/h7,9,16-17,20-21H,8,10-15H2,1-6H3,(H,25,27)/t20?,21-/m0/s1
InChIKeyMODHZZTUUAMOFX-LBAQZLPGSA-N
MW378.58 g/mol
LogP5.09
Rot. Bonds7

About N-[(2R)-1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylbutanamide

N-[(2R)-1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylbutanamide (PubChem CID 58458028) has the molecular formula C23H39FN2O and a molecular weight of 378.58 g/mol. Its IUPAC name is N-[(2R)-1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylbutanamide
PubChem CID58458028
Molecular FormulaC23H39FN2O
Molecular Weight378.58 g/mol
Exact Mass378.30
IUPAC NameN-[(2R)-1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@@H](CN1CCC(C2=CC=C(F)CC2)C(C)(C)C1)C(C)C
InChIInChI=1S/C23H39FN2O/c1-16(2)13-22(27)25-21(17(3)4)14-26-12-11-20(23(5,6)15-26)18-7-9-19(24)10-8-18/h7,9,16-17,20-21H,8,10-15H2,1-6H3,(H,25,27)/t20?,21-/m0/s1
InChIKeyMODHZZTUUAMOFX-LBAQZLPGSA-N
XLogP5.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.58
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylbutanamide?
The IUPAC name of N-[(2R)-1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylbutanamide (CID 58458028) is N-[(2R)-1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[(2R)-1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[(2R)-1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylbutanamide is CC(C)CC(=O)N[C@@H](CN1CCC(C2=CC=C(F)CC2)C(C)(C)C1)C(C)C.
What is the InChIKey of N-[(2R)-1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylbutanamide?
The InChIKey is MODHZZTUUAMOFX-LBAQZLPGSA-N. The full InChI is InChI=1S/C23H39FN2O/c1-16(2)13-22(27)25-21(17(3)4)14-26-12-11-20(23(5,6)15-26)18-7-9-19(24)10-8-18/h7,9,16-17,20-21H,8,10-15H2,1-6H3,(H,25,27)/t20?,21-/m0/s1.
What are the key properties of N-[(2R)-1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylbutanamide?
N-[(2R)-1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylbutanamide has a molecular weight of 378.58 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 58458028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).