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

C21H34F2N2O — CID 58457839

IUPAC(2R)-1-[4-(4,5-difluorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-2-(3-methylbutylamino)butan-1-one
SMILESCC(C)CCN[C@@H](C(=O)N1CCC(C2=CCC(F)C(F)=C2)CC1)C(C)C
InChIInChI=1S/C21H34F2N2O/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/t18?,20-/m1/s1
InChIKeyUKTWGNJSNIEYDO-ROPPNANJSA-N
MW368.51 g/mol
LogP4.41
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

(2R)-1-[4-(4,5-difluorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-2-(3-methylbutylamino)butan-1-one (PubChem CID 58457839) has the molecular formula C21H34F2N2O and a molecular weight of 368.51 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.

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
PubChem CID58457839
Molecular FormulaC21H34F2N2O
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name(2R)-1-[4-(4,5-difluorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-2-(3-methylbutylamino)butan-1-one
SMILESCC(C)CCN[C@@H](C(=O)N1CCC(C2=CCC(F)C(F)=C2)CC1)C(C)C
InChIInChI=1S/C21H34F2N2O/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/t18?,20-/m1/s1
InChIKeyUKTWGNJSNIEYDO-ROPPNANJSA-N
XLogP4.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.41
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?
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 (CID 58457839) is (2R)-1-[4-(4,5-difluorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-2-(3-methylbutylamino)butan-1-one.
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?
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 is CC(C)CCN[C@@H](C(=O)N1CCC(C2=CCC(F)C(F)=C2)CC1)C(C)C.
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?
The InChIKey is UKTWGNJSNIEYDO-ROPPNANJSA-N. The full InChI is InChI=1S/C21H34F2N2O/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/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?
(2R)-1-[4-(4,5-difluorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-2-(3-methylbutylamino)butan-1-one has a molecular weight of 368.51 g/mol, XLogP of 4.41, 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 is sourced from PubChem (CID 58457839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).