[(1S)-2-[[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]amino]-1-[4-(cyclohexylmethoxy)phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate

C37H39ClF5N3O5 — CID 146196669

IUPAC[(1S)-2-[[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]amino]-1-[4-(cyclohexylmethoxy)phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESNC1CCN(C(=O)[C@@H](NC(=O)[C@@H](OC(=O)C(F)(F)F)c2ccc(OCC3CCCCC3)cc2)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C37H39ClF5N3O5/c38-28-14-8-25(9-15-28)24-6-12-27(13-7-24)36(39,40)32(34(48)46-20-18-29(44)19-21-46)45-33(47)31(51-35(49)37(41,42)43)26-10-16-30(17-11-26)50-22-23-4-2-1-3-5-23/h6-17,23,29,31-32H,1-5,18-22,44H2,(H,45,47)/t31-,32+/m0/s1
InChIKeyGBUROWAMMGUXSW-AJQTZOPKSA-N
MW736.18 g/mol
LogP7.34
Rot. Bonds11

About [(1S)-2-[[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]amino]-1-[4-(cyclohexylmethoxy)phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate

[(1S)-2-[[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]amino]-1-[4-(cyclohexylmethoxy)phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 146196669) has the molecular formula C37H39ClF5N3O5 and a molecular weight of 736.18 g/mol. Its IUPAC name is [(1S)-2-[[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]amino]-1-[4-(cyclohexylmethoxy)phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S)-2-[[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]amino]-1-[4-(cyclohexylmethoxy)phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID146196669
Molecular FormulaC37H39ClF5N3O5
Molecular Weight736.18 g/mol
Exact Mass735.25
IUPAC Name[(1S)-2-[[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]amino]-1-[4-(cyclohexylmethoxy)phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESNC1CCN(C(=O)[C@@H](NC(=O)[C@@H](OC(=O)C(F)(F)F)c2ccc(OCC3CCCCC3)cc2)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C37H39ClF5N3O5/c38-28-14-8-25(9-15-28)24-6-12-27(13-7-24)36(39,40)32(34(48)46-20-18-29(44)19-21-46)45-33(47)31(51-35(49)37(41,42)43)26-10-16-30(17-11-26)50-22-23-4-2-1-3-5-23/h6-17,23,29,31-32H,1-5,18-22,44H2,(H,45,47)/t31-,32+/m0/s1
InChIKeyGBUROWAMMGUXSW-AJQTZOPKSA-N
XLogP7.34
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.18
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S)-2-[[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]amino]-1-[4-(cyclohexylmethoxy)phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]amino]-1-[4-(cyclohexylmethoxy)phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1S)-2-[[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]amino]-1-[4-(cyclohexylmethoxy)phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate (CID 146196669) is [(1S)-2-[[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]amino]-1-[4-(cyclohexylmethoxy)phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S)-2-[[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]amino]-1-[4-(cyclohexylmethoxy)phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1S)-2-[[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]amino]-1-[4-(cyclohexylmethoxy)phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate is NC1CCN(C(=O)[C@@H](NC(=O)[C@@H](OC(=O)C(F)(F)F)c2ccc(OCC3CCCCC3)cc2)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of [(1S)-2-[[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]amino]-1-[4-(cyclohexylmethoxy)phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is GBUROWAMMGUXSW-AJQTZOPKSA-N. The full InChI is InChI=1S/C37H39ClF5N3O5/c38-28-14-8-25(9-15-28)24-6-12-27(13-7-24)36(39,40)32(34(48)46-20-18-29(44)19-21-46)45-33(47)31(51-35(49)37(41,42)43)26-10-16-30(17-11-26)50-22-23-4-2-1-3-5-23/h6-17,23,29,31-32H,1-5,18-22,44H2,(H,45,47)/t31-,32+/m0/s1.
What are the key properties of [(1S)-2-[[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]amino]-1-[4-(cyclohexylmethoxy)phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate?
[(1S)-2-[[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]amino]-1-[4-(cyclohexylmethoxy)phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 736.18 g/mol, XLogP of 7.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]amino]-1-[4-(cyclohexylmethoxy)phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146196669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).