[4-[(1R)-1-[4-(1,1-difluoro-2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C24H27F5N2O3 — CID 11583930

IUPAC[4-[(1R)-1-[4-(1,1-difluoro-2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(OC(F)(F)CO)ccc([C@@H](C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1C
InChIInChI=1S/C24H27F5N2O3/c1-15-16(2)21(34-23(25,26)14-32)9-8-20(15)17(3)30-10-12-31(13-11-30)22(33)18-4-6-19(7-5-18)24(27,28)29/h4-9,17,32H,10-14H2,1-3H3/t17-/m1/s1
InChIKeyXWKSMAYVQXIMRQ-QGZVFWFLSA-N
MW486.48 g/mol
LogP4.81
Rot. Bonds6

About [4-[(1R)-1-[4-(1,1-difluoro-2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[(1R)-1-[4-(1,1-difluoro-2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 11583930) has the molecular formula C24H27F5N2O3 and a molecular weight of 486.48 g/mol. Its IUPAC name is [4-[(1R)-1-[4-(1,1-difluoro-2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(1R)-1-[4-(1,1-difluoro-2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID11583930
Molecular FormulaC24H27F5N2O3
Molecular Weight486.48 g/mol
Exact Mass486.19
IUPAC Name[4-[(1R)-1-[4-(1,1-difluoro-2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(OC(F)(F)CO)ccc([C@@H](C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1C
InChIInChI=1S/C24H27F5N2O3/c1-15-16(2)21(34-23(25,26)14-32)9-8-20(15)17(3)30-10-12-31(13-11-30)22(33)18-4-6-19(7-5-18)24(27,28)29/h4-9,17,32H,10-14H2,1-3H3/t17-/m1/s1
InChIKeyXWKSMAYVQXIMRQ-QGZVFWFLSA-N
XLogP4.81
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-2-(2-((4-(2-(4-fluorophenyl)acetyl)-3-methylpiperazin-1-yl)methyl)-4-(trifluoromethyl)phenoxy)acetic acid
CID 51357125
N-(2-dibutylamino-ethyl)-N-[4''-(2-hydroxy-ethoxy)-biphenyl-4-ylmethyl]-4-pentyl-benzamide
CID 10120764
2-(2-((4-Benzoylpiperazin-1-yl)methyl)-4-(trifluoromethyl)phenoxy)acetic acid
CID 11539052
(4-(3-(Dimethylamino)-1-(4-(trifluoromethyl)phenoxy)propyl)phenyl)(4-isopropylpiperazin-1-yl)methanone
CID 24948320
CID 44532849
CID 44532849
Rac-n-(1-isopropyl-3-phenyl-piperidin-3-yl)-2-methoxy-4,6-bis-trifluoromethyl-benzamide
CID 59438429
{3-[3-(Dimethylamino)-2-hydroxypropoxy]naphthalen-2-yl}(piperidin-1-yl)methanone
CID 651328
(7-methyl-3,4,9,10-tetrahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8(7H)-yl)(4-(trifluoromethyl)phenyl)methanone
CID 17579828
4-[2,3-bis(trifluoromethyl)phenyl]-N-[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide
CID 44528828
N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride
CID 44532797
N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride
CID 44532847
N-[4-[4-[4-(2-hydroxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 44532890

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-[4-(1,1-difluoro-2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[(1R)-1-[4-(1,1-difluoro-2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 11583930) is [4-[(1R)-1-[4-(1,1-difluoro-2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[(1R)-1-[4-(1,1-difluoro-2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[(1R)-1-[4-(1,1-difluoro-2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1c(OC(F)(F)CO)ccc([C@@H](C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1C.
What is the InChIKey of [4-[(1R)-1-[4-(1,1-difluoro-2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is XWKSMAYVQXIMRQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27F5N2O3/c1-15-16(2)21(34-23(25,26)14-32)9-8-20(15)17(3)30-10-12-31(13-11-30)22(33)18-4-6-19(7-5-18)24(27,28)29/h4-9,17,32H,10-14H2,1-3H3/t17-/m1/s1.
What are the key properties of [4-[(1R)-1-[4-(1,1-difluoro-2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[(1R)-1-[4-(1,1-difluoro-2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 486.48 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-[4-(1,1-difluoro-2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 11583930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).