3-N-[[1-[(2R)-1-amino-2-(3,5-difluorophenyl)cyclopropyl]cyclopropyl]methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide

C38H39F5N4O3 — CID 142872216

IUPAC3-N-[[1-[(2R)-1-amino-2-(3,5-difluorophenyl)cyclopropyl]cyclopropyl]methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N(Cc2cccc(C(F)(F)F)c2)CC2(C3(N)C[C@@H]3c3cc(F)cc(F)c3)CC2)cc(-c2ncco2)c1
InChIInChI=1S/C38H39F5N4O3/c1-3-11-46(12-4-2)34(48)27-15-26(33-45-10-13-50-33)16-28(17-27)35(49)47(22-24-6-5-7-29(14-24)38(41,42)43)23-36(8-9-36)37(44)21-32(37)25-18-30(39)20-31(40)19-25/h5-7,10,13-20,32H,3-4,8-9,11-12,21-23,44H2,1-2H3/t32-,37?/m1/s1
InChIKeyFJTPYYYXVFMIHK-ZIQZBVCVSA-N
MW694.75 g/mol
LogP8.21
Rot. Bonds13

About 3-N-[[1-[(2R)-1-amino-2-(3,5-difluorophenyl)cyclopropyl]cyclopropyl]methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide

3-N-[[1-[(2R)-1-amino-2-(3,5-difluorophenyl)cyclopropyl]cyclopropyl]methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide (PubChem CID 142872216) has the molecular formula C38H39F5N4O3 and a molecular weight of 694.75 g/mol. Its IUPAC name is 3-N-[[1-[(2R)-1-amino-2-(3,5-difluorophenyl)cyclopropyl]cyclopropyl]methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[[1-[(2R)-1-amino-2-(3,5-difluorophenyl)cyclopropyl]cyclopropyl]methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide
PubChem CID142872216
Molecular FormulaC38H39F5N4O3
Molecular Weight694.75 g/mol
Exact Mass694.29
IUPAC Name3-N-[[1-[(2R)-1-amino-2-(3,5-difluorophenyl)cyclopropyl]cyclopropyl]methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N(Cc2cccc(C(F)(F)F)c2)CC2(C3(N)C[C@@H]3c3cc(F)cc(F)c3)CC2)cc(-c2ncco2)c1
InChIInChI=1S/C38H39F5N4O3/c1-3-11-46(12-4-2)34(48)27-15-26(33-45-10-13-50-33)16-28(17-27)35(49)47(22-24-6-5-7-29(14-24)38(41,42)43)23-36(8-9-36)37(44)21-32(37)25-18-30(39)20-31(40)19-25/h5-7,10,13-20,32H,3-4,8-9,11-12,21-23,44H2,1-2H3/t32-,37?/m1/s1
InChIKeyFJTPYYYXVFMIHK-ZIQZBVCVSA-N
XLogP8.21
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.75
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-N-[[1-[(2R)-1-amino-2-(3,5-difluorophenyl)cyclopropyl]cyclopropyl]methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[[1-[(2R)-1-amino-2-(3,5-difluorophenyl)cyclopropyl]cyclopropyl]methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[[1-[(2R)-1-amino-2-(3,5-difluorophenyl)cyclopropyl]cyclopropyl]methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide (CID 142872216) is 3-N-[[1-[(2R)-1-amino-2-(3,5-difluorophenyl)cyclopropyl]cyclopropyl]methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[[1-[(2R)-1-amino-2-(3,5-difluorophenyl)cyclopropyl]cyclopropyl]methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[[1-[(2R)-1-amino-2-(3,5-difluorophenyl)cyclopropyl]cyclopropyl]methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)N(Cc2cccc(C(F)(F)F)c2)CC2(C3(N)C[C@@H]3c3cc(F)cc(F)c3)CC2)cc(-c2ncco2)c1.
What is the InChIKey of 3-N-[[1-[(2R)-1-amino-2-(3,5-difluorophenyl)cyclopropyl]cyclopropyl]methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide?
The InChIKey is FJTPYYYXVFMIHK-ZIQZBVCVSA-N. The full InChI is InChI=1S/C38H39F5N4O3/c1-3-11-46(12-4-2)34(48)27-15-26(33-45-10-13-50-33)16-28(17-27)35(49)47(22-24-6-5-7-29(14-24)38(41,42)43)23-36(8-9-36)37(44)21-32(37)25-18-30(39)20-31(40)19-25/h5-7,10,13-20,32H,3-4,8-9,11-12,21-23,44H2,1-2H3/t32-,37?/m1/s1.
What are the key properties of 3-N-[[1-[(2R)-1-amino-2-(3,5-difluorophenyl)cyclopropyl]cyclopropyl]methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide?
3-N-[[1-[(2R)-1-amino-2-(3,5-difluorophenyl)cyclopropyl]cyclopropyl]methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide has a molecular weight of 694.75 g/mol, XLogP of 8.21, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[1-[(2R)-1-amino-2-(3,5-difluorophenyl)cyclopropyl]cyclopropyl]methyl]-5-(1,3-oxazol-2-yl)-1-N,1-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 142872216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).