N-[2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]formamide;ethane;4-methyl-2-(methyliminomethyl)aniline

C31H36F4N4O2 — CID 156809945

IUPACN-[2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]formamide;ethane;4-methyl-2-(methyliminomethyl)aniline
SMILESC/N=C/c1cc(C)ccc1N.CC.O=CNCC(c1cc2c(c(-c3ccc(F)cc3)n1)OCC2C(F)(F)F)C1CC1
InChIInChI=1S/C20H18F4N2O2.C9H12N2.C2H6/c21-13-5-3-12(4-6-13)18-19-14(16(9-28-19)20(22,23)24)7-17(26-18)15(8-25-10-27)11-1-2-11;1-7-3-4-9(10)8(5-7)6-11-2;1-2/h3-7,10-11,15-16H,1-2,8-9H2,(H,25,27);3-6H,10H2,1-2H3;1-2H3/b;11-6+;
InChIKeyYICMHPMUIWRQAX-OOYSFIBESA-N
MW572.65 g/mol
LogP6.82
Rot. Bonds7

About N-[2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]formamide;ethane;4-methyl-2-(methyliminomethyl)aniline

N-[2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]formamide;ethane;4-methyl-2-(methyliminomethyl)aniline (PubChem CID 156809945) has the molecular formula C31H36F4N4O2 and a molecular weight of 572.65 g/mol. Its IUPAC name is N-[2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]formamide;ethane;4-methyl-2-(methyliminomethyl)aniline.

Molecular Properties

Compound NameN-[2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]formamide;ethane;4-methyl-2-(methyliminomethyl)aniline
PubChem CID156809945
Molecular FormulaC31H36F4N4O2
Molecular Weight572.65 g/mol
Exact Mass572.28
IUPAC NameN-[2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]formamide;ethane;4-methyl-2-(methyliminomethyl)aniline
SMILESC/N=C/c1cc(C)ccc1N.CC.O=CNCC(c1cc2c(c(-c3ccc(F)cc3)n1)OCC2C(F)(F)F)C1CC1
InChIInChI=1S/C20H18F4N2O2.C9H12N2.C2H6/c21-13-5-3-12(4-6-13)18-19-14(16(9-28-19)20(22,23)24)7-17(26-18)15(8-25-10-27)11-1-2-11;1-7-3-4-9(10)8(5-7)6-11-2;1-2/h3-7,10-11,15-16H,1-2,8-9H2,(H,25,27);3-6H,10H2,1-2H3;1-2H3/b;11-6+;
InChIKeyYICMHPMUIWRQAX-OOYSFIBESA-N
XLogP6.82
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[5-(4-fluorophenyl)-2-methyl-7-prop-1-en-2-yl-3H-furo[2,3-c]pyridin-2-yl]carbamate
CID 122501539
benzyl N-[5-(4-fluorophenyl)-2-methyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3H-furo[2,3-c]pyridin-2-yl]carbamate
CID 122503457
benzyl N-[5-(4-fluorophenyl)-2-methyl-7-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-3H-furo[2,3-c]pyridin-2-yl]carbamate
CID 122503461
4-cyclopropyloxy-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]cyclohexa-1,3-diene-1-carboxamide
CID 123271054
N-[3-[(1R)-1-[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]ethyl]-2-methyl-4-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 140682539
N-[2-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-4-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 140682543
[2-(3-Phenylmethoxy-2-pyridinyl)-4-(trifluoromethyl)phenyl]urea
CID 142715589
[2-[3-[(3-Fluorophenyl)methoxy]-2-pyridinyl]-4-(trifluoromethyl)phenyl]urea
CID 142715612
[2-[3-[(4-Fluorophenyl)methoxy]-2-pyridinyl]-4-(trifluoromethyl)phenyl]urea
CID 142715647
tert-butyl N-[5-(3-amino-1,1,1-trifluoropropan-2-yl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-3-yl]carbamate
CID 145145895
3,3,3-Trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propan-1-amine
CID 148974588
3-amino-1,1,1-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-[[[(1S)-1-phenylethyl]amino]methyl]-2H-furo[2,3-c]pyridin-5-yl]propan-2-ol
CID 156235777

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]formamide;ethane;4-methyl-2-(methyliminomethyl)aniline?
The IUPAC name of N-[2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]formamide;ethane;4-methyl-2-(methyliminomethyl)aniline (CID 156809945) is N-[2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]formamide;ethane;4-methyl-2-(methyliminomethyl)aniline.
What is the SMILES notation for N-[2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]formamide;ethane;4-methyl-2-(methyliminomethyl)aniline?
The canonical SMILES for N-[2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]formamide;ethane;4-methyl-2-(methyliminomethyl)aniline is C/N=C/c1cc(C)ccc1N.CC.O=CNCC(c1cc2c(c(-c3ccc(F)cc3)n1)OCC2C(F)(F)F)C1CC1.
What is the InChIKey of N-[2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]formamide;ethane;4-methyl-2-(methyliminomethyl)aniline?
The InChIKey is YICMHPMUIWRQAX-OOYSFIBESA-N. The full InChI is InChI=1S/C20H18F4N2O2.C9H12N2.C2H6/c21-13-5-3-12(4-6-13)18-19-14(16(9-28-19)20(22,23)24)7-17(26-18)15(8-25-10-27)11-1-2-11;1-7-3-4-9(10)8(5-7)6-11-2;1-2/h3-7,10-11,15-16H,1-2,8-9H2,(H,25,27);3-6H,10H2,1-2H3;1-2H3/b;11-6+;.
What are the key properties of N-[2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]formamide;ethane;4-methyl-2-(methyliminomethyl)aniline?
N-[2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]formamide;ethane;4-methyl-2-(methyliminomethyl)aniline has a molecular weight of 572.65 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]formamide;ethane;4-methyl-2-(methyliminomethyl)aniline is sourced from PubChem (CID 156809945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).