trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate

C25H24F3N3O3 — CID 126598510

IUPACtrans-ethyl (1S,2S)-2-[3-methyl-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1nc(-c2ccc(NCc3cccc(OC(F)(F)F)c3)nc2)ccc1C
InChIInChI=1S/C25H24F3N3O3/c1-3-33-24(32)20-12-19(20)23-15(2)7-9-21(31-23)17-8-10-22(30-14-17)29-13-16-5-4-6-18(11-16)34-25(26,27)28/h4-11,14,19-20H,3,12-13H2,1-2H3,(H,29,30)/t19-,20-/m0/s1
InChIKeyRSTOWLFXCXDIFB-PMACEKPBSA-N
MW471.48 g/mol
LogP5.63
Rot. Bonds8

About trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate (PubChem CID 126598510) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[3-methyl-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate
PubChem CID126598510
Molecular FormulaC25H24F3N3O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC Nametrans-ethyl (1S,2S)-2-[3-methyl-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1nc(-c2ccc(NCc3cccc(OC(F)(F)F)c3)nc2)ccc1C
InChIInChI=1S/C25H24F3N3O3/c1-3-33-24(32)20-12-19(20)23-15(2)7-9-21(31-23)17-8-10-22(30-14-17)29-13-16-5-4-6-18(11-16)34-25(26,27)28/h4-11,14,19-20H,3,12-13H2,1-2H3,(H,29,30)/t19-,20-/m0/s1
InChIKeyRSTOWLFXCXDIFB-PMACEKPBSA-N
XLogP5.63
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-methoxy-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 126567038
trans-(1R,2R)-2-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
CID 126566954
trans-tert-butyl (1S,2S)-2-[3-chloro-6-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate
CID 126586088
methyl 2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]benzoate
CID 126598523
1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
CID 126566979
3-[2,6-dimethoxy-4-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid
CID 126566961
2-[(3R)-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 126599009
7-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2H-indazole-3-carboxylic acid
CID 126567048
2-[3-cyano-2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid
CID 126567028
methyl 2-chloro-3-hydroxy-5-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]benzoate
CID 126598517
ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]cyclohexa-2,4-diene-1-carboxylate
CID 162548367
5-[4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-methoxybenzoic acid
CID 126598535

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate (CID 126598510) is trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1nc(-c2ccc(NCc3cccc(OC(F)(F)F)c3)nc2)ccc1C.
What is the InChIKey of trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate?
The InChIKey is RSTOWLFXCXDIFB-PMACEKPBSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c1-3-33-24(32)20-12-19(20)23-15(2)7-9-21(31-23)17-8-10-22(30-14-17)29-13-16-5-4-6-18(11-16)34-25(26,27)28/h4-11,14,19-20H,3,12-13H2,1-2H3,(H,29,30)/t19-,20-/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate has a molecular weight of 471.48 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 126598510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).