N-[[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide

C26H29F6NO2 — CID 89058374

IUPACN-[[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCC1CC(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIInChI=1S/C26H29F6NO2/c1-16(2)23(34)33-14-18-12-24(13-18,20-7-5-4-6-8-20)15-35-17(3)19-9-21(25(27,28)29)11-22(10-19)26(30,31)32/h4-11,16-18H,12-15H2,1-3H3,(H,33,34)/t17-,18?,24?/m1/s1
InChIKeyZLAFCJLEEKUSBF-MDPMHESRSA-N
MW501.51 g/mol
LogP6.92
Rot. Bonds8

About N-[[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide

N-[[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide (PubChem CID 89058374) has the molecular formula C26H29F6NO2 and a molecular weight of 501.51 g/mol. Its IUPAC name is N-[[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide
PubChem CID89058374
Molecular FormulaC26H29F6NO2
Molecular Weight501.51 g/mol
Exact Mass501.21
IUPAC NameN-[[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCC1CC(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIInChI=1S/C26H29F6NO2/c1-16(2)23(34)33-14-18-12-24(13-18,20-7-5-4-6-8-20)15-35-17(3)19-9-21(25(27,28)29)11-22(10-19)26(30,31)32/h4-11,16-18H,12-15H2,1-3H3,(H,33,34)/t17-,18?,24?/m1/s1
InChIKeyZLAFCJLEEKUSBF-MDPMHESRSA-N
XLogP6.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-1-{3-[(R)-1-(3,5-bis-trifluoromethyl-phenyl)-ethoxymethyl]-3-phenyl-cyclobutyl}-pyrrolidin-2-one
CID 10128086
cis-3-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-1-amino-N-methyl-3-phenylcyclobutanecarboxamide
CID 10151946
cis-N-{3-[(R)-1-(3,5-bis-trifluoromethyl-phenyl)-ethoxymethyl]-3-phenyl-cyclobutyl}-acetamide
CID 10173872
(5S,6S,7S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)-7-methylazepan-2-one
CID 11983278
(5S,6S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)azepan-2-one
CID 44412207
(4R,5S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)azepan-2-one
CID 44412225
(3R,5S,6S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)-3-methylazepan-2-one
CID 44412445
(4R,5S,7R)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)-7-methylazepan-2-one
CID 44412493
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-phenylpyrrolidin-1-yl)-2,2-dimethylpropan-1-one
CID 44444640
trans-3-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-1-amino-3-phenylcyclobutyl)(piperidin-1-yl)methanone
CID 10218122
trans-3-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-1-amino-N,N-dimethyl-3-phenylcyclobutanecarboxamide
CID 10239000
trans-3-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-1-amino-3-phenylcyclobutyl)(pyrrolidin-1-yl)methanone
CID 10239346

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide (CID 89058374) is N-[[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCC1CC(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1.
What is the InChIKey of N-[[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide?
The InChIKey is ZLAFCJLEEKUSBF-MDPMHESRSA-N. The full InChI is InChI=1S/C26H29F6NO2/c1-16(2)23(34)33-14-18-12-24(13-18,20-7-5-4-6-8-20)15-35-17(3)19-9-21(25(27,28)29)11-22(10-19)26(30,31)32/h4-11,16-18H,12-15H2,1-3H3,(H,33,34)/t17-,18?,24?/m1/s1.
What are the key properties of N-[[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide?
N-[[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide has a molecular weight of 501.51 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 89058374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).