acetylene;3-chloro-5-(trifluoromethoxy)phenol;[5-cyclopropyl-2-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone;ethane

C34H49ClF4N2O3 — CID 144996215

IUPACacetylene;3-chloro-5-(trifluoromethoxy)phenol;[5-cyclopropyl-2-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone;ethane
SMILESC#C.CC.CC.CCCCCN(C)Cc1cc(F)c(C(=O)N2CCCC2)cc1C1CC1.Oc1cc(Cl)cc(OC(F)(F)F)c1
InChIInChI=1S/C21H31FN2O.C7H4ClF3O2.2C2H6.C2H2/c1-3-4-5-10-23(2)15-17-13-20(22)19(14-18(17)16-8-9-16)21(25)24-11-6-7-12-24;8-4-1-5(12)3-6(2-4)13-7(9,10)11;3*1-2/h13-14,16H,3-12,15H2,1-2H3;1-3,12H;2*1-2H3;1-2H
InChIKeyGGUBTKYUYYXWBL-UHFFFAOYSA-N
MW645.22 g/mol
LogP9.81
Rot. Bonds9

About acetylene;3-chloro-5-(trifluoromethoxy)phenol;[5-cyclopropyl-2-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone;ethane

acetylene;3-chloro-5-(trifluoromethoxy)phenol;[5-cyclopropyl-2-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone;ethane (PubChem CID 144996215) has the molecular formula C34H49ClF4N2O3 and a molecular weight of 645.22 g/mol. Its IUPAC name is acetylene;3-chloro-5-(trifluoromethoxy)phenol;[5-cyclopropyl-2-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone;ethane.

Molecular Properties

Compound Nameacetylene;3-chloro-5-(trifluoromethoxy)phenol;[5-cyclopropyl-2-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone;ethane
PubChem CID144996215
Molecular FormulaC34H49ClF4N2O3
Molecular Weight645.22 g/mol
Exact Mass644.34
IUPAC Nameacetylene;3-chloro-5-(trifluoromethoxy)phenol;[5-cyclopropyl-2-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone;ethane
SMILESC#C.CC.CC.CCCCCN(C)Cc1cc(F)c(C(=O)N2CCCC2)cc1C1CC1.Oc1cc(Cl)cc(OC(F)(F)F)c1
InChIInChI=1S/C21H31FN2O.C7H4ClF3O2.2C2H6.C2H2/c1-3-4-5-10-23(2)15-17-13-20(22)19(14-18(17)16-8-9-16)21(25)24-11-6-7-12-24;8-4-1-5(12)3-6(2-4)13-7(9,10)11;3*1-2/h13-14,16H,3-12,15H2,1-2H3;1-3,12H;2*1-2H3;1-2H
InChIKeyGGUBTKYUYYXWBL-UHFFFAOYSA-N
XLogP9.81
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.22
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[[(3S,5S)-5-[3-chloro-5-(trifluoromethoxy)phenoxy]heptan-3-yl]-methylamino]methyl]-5-cyclopropyl-2-fluorobenzoate
CID 144850557
4-[[(5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid
CID 144850034
[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl] pyrrolidine-2-carboxylate
CID 129315146
(2S)-1-[4-[[(1S,5R)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 118653686
5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoic acid
CID 90021192
cyclopentyl-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorophenyl]methanone
CID 126636594
4-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118353624
1-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-4-oxoazetidine-2-carboxylic acid
CID 144996074
(4S,5R)-3-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid
CID 118653976
octyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731427
5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid
CID 126732930
[4-[[1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699583

Frequently Asked Questions

What is the IUPAC name of acetylene;3-chloro-5-(trifluoromethoxy)phenol;[5-cyclopropyl-2-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone;ethane?
The IUPAC name of acetylene;3-chloro-5-(trifluoromethoxy)phenol;[5-cyclopropyl-2-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone;ethane (CID 144996215) is acetylene;3-chloro-5-(trifluoromethoxy)phenol;[5-cyclopropyl-2-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone;ethane.
What is the SMILES notation for acetylene;3-chloro-5-(trifluoromethoxy)phenol;[5-cyclopropyl-2-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone;ethane?
The canonical SMILES for acetylene;3-chloro-5-(trifluoromethoxy)phenol;[5-cyclopropyl-2-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone;ethane is C#C.CC.CC.CCCCCN(C)Cc1cc(F)c(C(=O)N2CCCC2)cc1C1CC1.Oc1cc(Cl)cc(OC(F)(F)F)c1.
What is the InChIKey of acetylene;3-chloro-5-(trifluoromethoxy)phenol;[5-cyclopropyl-2-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone;ethane?
The InChIKey is GGUBTKYUYYXWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O.C7H4ClF3O2.2C2H6.C2H2/c1-3-4-5-10-23(2)15-17-13-20(22)19(14-18(17)16-8-9-16)21(25)24-11-6-7-12-24;8-4-1-5(12)3-6(2-4)13-7(9,10)11;3*1-2/h13-14,16H,3-12,15H2,1-2H3;1-3,12H;2*1-2H3;1-2H.
What are the key properties of acetylene;3-chloro-5-(trifluoromethoxy)phenol;[5-cyclopropyl-2-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone;ethane?
acetylene;3-chloro-5-(trifluoromethoxy)phenol;[5-cyclopropyl-2-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone;ethane has a molecular weight of 645.22 g/mol, XLogP of 9.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-chloro-5-(trifluoromethoxy)phenol;[5-cyclopropyl-2-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone;ethane is sourced from PubChem (CID 144996215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).