3-methylidene-2-[(1-pyridin-2-ylcyclopropyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

C27H24F3N3O2 — CID 89119238

IUPAC3-methylidene-2-[(1-pyridin-2-ylcyclopropyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESC=C1c2ccccc2C(C(=O)NCc2ccc(OC(F)(F)F)cc2)N1CC1(c2ccccn2)CC1
InChIInChI=1S/C27H24F3N3O2/c1-18-21-6-2-3-7-22(21)24(33(18)17-26(13-14-26)23-8-4-5-15-31-23)25(34)32-16-19-9-11-20(12-10-19)35-27(28,29)30/h2-12,15,24H,1,13-14,16-17H2,(H,32,34)
InChIKeyNYTOMYNRNAHQES-UHFFFAOYSA-N
MW479.50 g/mol
LogP5.36
Rot. Bonds7

About 3-methylidene-2-[(1-pyridin-2-ylcyclopropyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

3-methylidene-2-[(1-pyridin-2-ylcyclopropyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (PubChem CID 89119238) has the molecular formula C27H24F3N3O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is 3-methylidene-2-[(1-pyridin-2-ylcyclopropyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name3-methylidene-2-[(1-pyridin-2-ylcyclopropyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
PubChem CID89119238
Molecular FormulaC27H24F3N3O2
Molecular Weight479.50 g/mol
Exact Mass479.18
IUPAC Name3-methylidene-2-[(1-pyridin-2-ylcyclopropyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESC=C1c2ccccc2C(C(=O)NCc2ccc(OC(F)(F)F)cc2)N1CC1(c2ccccn2)CC1
InChIInChI=1S/C27H24F3N3O2/c1-18-21-6-2-3-7-22(21)24(33(18)17-26(13-14-26)23-8-4-5-15-31-23)25(34)32-16-19-9-11-20(12-10-19)35-27(28,29)30/h2-12,15,24H,1,13-14,16-17H2,(H,32,34)
InChIKeyNYTOMYNRNAHQES-UHFFFAOYSA-N
XLogP5.36
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-oxo-2-(2-pyrimidin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544853
2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540469
3-oxo-2-(1-pyrimidin-2-ylazetidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540465
3-oxo-2-(2-pyridin-3-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544645
2-[2-(2-methylpyrimidin-5-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544854
3-oxo-2-(oxolan-3-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540657
4-methoxy-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544548
7-methyl-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44545169
tert-butyl 3-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylate
CID 44540374
N-benzyl-3-[4-(hydroxymethyl)phenyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 74114465
N-[(4-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide
CID 44543784
3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide
CID 44555196

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-2-[(1-pyridin-2-ylcyclopropyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 3-methylidene-2-[(1-pyridin-2-ylcyclopropyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (CID 89119238) is 3-methylidene-2-[(1-pyridin-2-ylcyclopropyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 3-methylidene-2-[(1-pyridin-2-ylcyclopropyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 3-methylidene-2-[(1-pyridin-2-ylcyclopropyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is C=C1c2ccccc2C(C(=O)NCc2ccc(OC(F)(F)F)cc2)N1CC1(c2ccccn2)CC1.
What is the InChIKey of 3-methylidene-2-[(1-pyridin-2-ylcyclopropyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The InChIKey is NYTOMYNRNAHQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O2/c1-18-21-6-2-3-7-22(21)24(33(18)17-26(13-14-26)23-8-4-5-15-31-23)25(34)32-16-19-9-11-20(12-10-19)35-27(28,29)30/h2-12,15,24H,1,13-14,16-17H2,(H,32,34).
What are the key properties of 3-methylidene-2-[(1-pyridin-2-ylcyclopropyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
3-methylidene-2-[(1-pyridin-2-ylcyclopropyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide has a molecular weight of 479.50 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-2-[(1-pyridin-2-ylcyclopropyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 89119238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).