N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide

C23H30FN3O4 — CID 86941234

IUPACN-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide
SMILESCc1ccc(C(=O)N2CCN(C(=O)NC(COc3ccccc3F)C(C)(C)C)CC2)o1
InChIInChI=1S/C23H30FN3O4/c1-16-9-10-19(31-16)21(28)26-11-13-27(14-12-26)22(29)25-20(23(2,3)4)15-30-18-8-6-5-7-17(18)24/h5-10,20H,11-15H2,1-4H3,(H,25,29)
InChIKeyKTMLGKYSGDHNSA-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.69
Rot. Bonds5

About N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide

N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide (PubChem CID 86941234) has the molecular formula C23H30FN3O4 and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide
PubChem CID86941234
Molecular FormulaC23H30FN3O4
Molecular Weight431.51 g/mol
Exact Mass431.22
IUPAC NameN-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide
SMILESCc1ccc(C(=O)N2CCN(C(=O)NC(COc3ccccc3F)C(C)(C)C)CC2)o1
InChIInChI=1S/C23H30FN3O4/c1-16-9-10-19(31-16)21(28)26-11-13-27(14-12-26)22(29)25-20(23(2,3)4)15-30-18-8-6-5-7-17(18)24/h5-10,20H,11-15H2,1-4H3,(H,25,29)
InChIKeyKTMLGKYSGDHNSA-UHFFFAOYSA-N
XLogP3.69
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]thiomorpholine-4-carboxamide
CID 86941232
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-4-(morpholin-4-ylmethyl)piperidine-1-carboxamide
CID 86941219
1-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-[1-(oxolan-2-yl)ethyl]urea
CID 86941191
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]pentanamide
CID 86940685
2,2-dichloro-N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]cyclopropane-1-carboxamide
CID 86940721
N-[2-[[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]amino]-2-oxoethyl]-4-methylpentanamide
CID 86941025
1-[(4-cyanophenyl)methyl]-3-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]urea
CID 86941194
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-(furan-2-yl)propanamide
CID 86940639
N-[(2R)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide
CID 96526024
1-(1,3-benzoxazol-2-yl)-N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]piperidine-4-carboxamide
CID 86940628
N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 96526002
2-(3,5-dimethylpyrazol-1-yl)-N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]propanamide
CID 86940688

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide?
The IUPAC name of N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide (CID 86941234) is N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide?
The canonical SMILES for N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide is Cc1ccc(C(=O)N2CCN(C(=O)NC(COc3ccccc3F)C(C)(C)C)CC2)o1.
What is the InChIKey of N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide?
The InChIKey is KTMLGKYSGDHNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O4/c1-16-9-10-19(31-16)21(28)26-11-13-27(14-12-26)22(29)25-20(23(2,3)4)15-30-18-8-6-5-7-17(18)24/h5-10,20H,11-15H2,1-4H3,(H,25,29).
What are the key properties of N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide?
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 86941234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).