(2R)-1-[4-(4,5-difluorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-2-(3-methylbutylamino)butan-1-one;hydrate

C21H36F2N2O2 — CID 161119629

IUPAC(2R)-1-[4-(4,5-difluorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-2-(3-methylbutylamino)butan-1-one;hydrate
SMILESCC(C)CCN[C@@H](C(=O)N1CCC(C2=CCC(F)C(F)=C2)CC1)C(C)C.O
InChIInChI=1S/C21H34F2N2O.H2O/c1-14(2)7-10-24-20(15(3)4)21(26)25-11-8-16(9-12-25)17-5-6-18(22)19(23)13-17;/h5,13-16,18,20,24H,6-12H2,1-4H3;1H2/t18?,20-;/m1./s1
InChIKeyZXASRVRUXSEMMF-MLVYHOMMSA-N
MW386.53 g/mol
LogP3.58
Rot. Bonds7

About (2R)-1-[4-(4,5-difluorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-2-(3-methylbutylamino)butan-1-one;hydrate

(2R)-1-[4-(4,5-difluorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-2-(3-methylbutylamino)butan-1-one;hydrate (PubChem CID 161119629) has the molecular formula C21H36F2N2O2 and a molecular weight of 386.53 g/mol. Its IUPAC name is (2R)-1-[4-(4,5-difluorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-2-(3-methylbutylamino)butan-1-one;hydrate.

Molecular Properties

Compound Name(2R)-1-[4-(4,5-difluorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-2-(3-methylbutylamino)butan-1-one;hydrate
PubChem CID161119629
Molecular FormulaC21H36F2N2O2
Molecular Weight386.53 g/mol
Exact Mass386.27
IUPAC Name(2R)-1-[4-(4,5-difluorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-2-(3-methylbutylamino)butan-1-one;hydrate
SMILESCC(C)CCN[C@@H](C(=O)N1CCC(C2=CCC(F)C(F)=C2)CC1)C(C)C.O
InChIInChI=1S/C21H34F2N2O.H2O/c1-14(2)7-10-24-20(15(3)4)21(26)25-11-8-16(9-12-25)17-5-6-18(22)19(23)13-17;/h5,13-16,18,20,24H,6-12H2,1-4H3;1H2/t18?,20-;/m1./s1
InChIKeyZXASRVRUXSEMMF-MLVYHOMMSA-N
XLogP3.58
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4,5-difluorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-2-(3-methylbutylamino)butan-1-one;hydrate?
The IUPAC name of (2R)-1-[4-(4,5-difluorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-2-(3-methylbutylamino)butan-1-one;hydrate (CID 161119629) is (2R)-1-[4-(4,5-difluorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-2-(3-methylbutylamino)butan-1-one;hydrate.
What is the SMILES notation for (2R)-1-[4-(4,5-difluorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-2-(3-methylbutylamino)butan-1-one;hydrate?
The canonical SMILES for (2R)-1-[4-(4,5-difluorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-2-(3-methylbutylamino)butan-1-one;hydrate is CC(C)CCN[C@@H](C(=O)N1CCC(C2=CCC(F)C(F)=C2)CC1)C(C)C.O.
What is the InChIKey of (2R)-1-[4-(4,5-difluorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-2-(3-methylbutylamino)butan-1-one;hydrate?
The InChIKey is ZXASRVRUXSEMMF-MLVYHOMMSA-N. The full InChI is InChI=1S/C21H34F2N2O.H2O/c1-14(2)7-10-24-20(15(3)4)21(26)25-11-8-16(9-12-25)17-5-6-18(22)19(23)13-17;/h5,13-16,18,20,24H,6-12H2,1-4H3;1H2/t18?,20-;/m1./s1.
What are the key properties of (2R)-1-[4-(4,5-difluorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-2-(3-methylbutylamino)butan-1-one;hydrate?
(2R)-1-[4-(4,5-difluorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-2-(3-methylbutylamino)butan-1-one;hydrate has a molecular weight of 386.53 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4,5-difluorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-2-(3-methylbutylamino)butan-1-one;hydrate is sourced from PubChem (CID 161119629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).