propan-2-yl N-[(2R)-2-[6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]butyl]carbamate

C22H29F3N2O4 — CID 166718539

IUPACpropan-2-yl N-[(2R)-2-[6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]butyl]carbamate
SMILESCC[C@H](CNC(=O)OC(C)C)C(=O)N1CCC2(c3cccc(OC(F)(F)F)c3)CC2C1
InChIInChI=1S/C22H29F3N2O4/c1-4-15(12-26-20(29)30-14(2)3)19(28)27-9-8-21(11-17(21)13-27)16-6-5-7-18(10-16)31-22(23,24)25/h5-7,10,14-15,17H,4,8-9,11-13H2,1-3H3,(H,26,29)/t15-,17?,21?/m1/s1
InChIKeyUTXFOBRLQZXREM-FPPRHVDESA-N
MW442.48 g/mol
LogP4.24
Rot. Bonds7

About propan-2-yl N-[(2R)-2-[6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]butyl]carbamate

propan-2-yl N-[(2R)-2-[6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]butyl]carbamate (PubChem CID 166718539) has the molecular formula C22H29F3N2O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is propan-2-yl N-[(2R)-2-[6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]butyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2R)-2-[6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]butyl]carbamate
PubChem CID166718539
Molecular FormulaC22H29F3N2O4
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC Namepropan-2-yl N-[(2R)-2-[6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]butyl]carbamate
SMILESCC[C@H](CNC(=O)OC(C)C)C(=O)N1CCC2(c3cccc(OC(F)(F)F)c3)CC2C1
InChIInChI=1S/C22H29F3N2O4/c1-4-15(12-26-20(29)30-14(2)3)19(28)27-9-8-21(11-17(21)13-27)16-6-5-7-18(10-16)31-22(23,24)25/h5-7,10,14-15,17H,4,8-9,11-13H2,1-3H3,(H,26,29)/t15-,17?,21?/m1/s1
InChIKeyUTXFOBRLQZXREM-FPPRHVDESA-N
XLogP4.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propan-2-yl N-[(2R)-2-[6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]butyl]carbamate with MolForge

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Related Compounds

methyl N-[2-[1-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate
CID 166718034
methyl N-[2-[1-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate
CID 166718104
methyl N-[2-[1-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate
CID 166717960
2-[(6R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one
CID 156825643
4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidine-1-carboxylic acid
CID 23149910
4-propan-2-yl-1-[3-(trifluoromethoxy)phenyl]cyclohexan-1-ol
CID 63407060
tert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 117045536
tert-butyl (4aS,8aR)-6-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 101159302
(3-fluoro-4-propan-2-yloxyphenyl)-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
CID 87055926
methyl N-[3-[6-[3-(1-methylcyclopropyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]cyclobutyl]carbamate
CID 156825726
N-[2-[4-[2-chloro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]butyl]propanamide
CID 166767410
4-hydroxy-N-(5-methyl-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 138994954

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2R)-2-[6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]butyl]carbamate?
The IUPAC name of propan-2-yl N-[(2R)-2-[6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]butyl]carbamate (CID 166718539) is propan-2-yl N-[(2R)-2-[6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]butyl]carbamate.
What is the SMILES notation for propan-2-yl N-[(2R)-2-[6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]butyl]carbamate?
The canonical SMILES for propan-2-yl N-[(2R)-2-[6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]butyl]carbamate is CC[C@H](CNC(=O)OC(C)C)C(=O)N1CCC2(c3cccc(OC(F)(F)F)c3)CC2C1.
What is the InChIKey of propan-2-yl N-[(2R)-2-[6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]butyl]carbamate?
The InChIKey is UTXFOBRLQZXREM-FPPRHVDESA-N. The full InChI is InChI=1S/C22H29F3N2O4/c1-4-15(12-26-20(29)30-14(2)3)19(28)27-9-8-21(11-17(21)13-27)16-6-5-7-18(10-16)31-22(23,24)25/h5-7,10,14-15,17H,4,8-9,11-13H2,1-3H3,(H,26,29)/t15-,17?,21?/m1/s1.
What are the key properties of propan-2-yl N-[(2R)-2-[6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]butyl]carbamate?
propan-2-yl N-[(2R)-2-[6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]butyl]carbamate has a molecular weight of 442.48 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2R)-2-[6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]butyl]carbamate is sourced from PubChem (CID 166718539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).