N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide

C36H34ClF3N4O6 — CID 58768400

IUPACN-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCCCC2=O)CC1)c1cc(=O)c2cc(OC(F)(F)F)ccc2o1
InChIInChI=1S/C36H34ClF3N4O6/c37-25-10-8-23(9-11-25)19-28(41-34(47)32-21-30(45)27-20-26(50-36(38,39)40)12-13-31(27)49-32)35(48)43-17-15-42(16-18-43)29-6-2-1-5-24(29)22-44-14-4-3-7-33(44)46/h1-2,5-6,8-13,20-21,28H,3-4,7,14-19,22H2,(H,41,47)/t28-/m1/s1
InChIKeyFOGHVWDPVKVMLD-MUUNZHRXSA-N
MW711.14 g/mol
LogP5.55
Rot. Bonds9

About N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide

N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide (PubChem CID 58768400) has the molecular formula C36H34ClF3N4O6 and a molecular weight of 711.14 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide
PubChem CID58768400
Molecular FormulaC36H34ClF3N4O6
Molecular Weight711.14 g/mol
Exact Mass710.21
IUPAC NameN-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCCCC2=O)CC1)c1cc(=O)c2cc(OC(F)(F)F)ccc2o1
InChIInChI=1S/C36H34ClF3N4O6/c37-25-10-8-23(9-11-25)19-28(41-34(47)32-21-30(45)27-20-26(50-36(38,39)40)12-13-31(27)49-32)35(48)43-17-15-42(16-18-43)29-6-2-1-5-24(29)22-44-14-4-3-7-33(44)46/h1-2,5-6,8-13,20-21,28H,3-4,7,14-19,22H2,(H,41,47)/t28-/m1/s1
InChIKeyFOGHVWDPVKVMLD-MUUNZHRXSA-N
XLogP5.55
TPSA112.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.14
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide?
The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide (CID 58768400) is N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide.
What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide?
The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide is O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCCCC2=O)CC1)c1cc(=O)c2cc(OC(F)(F)F)ccc2o1.
What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide?
The InChIKey is FOGHVWDPVKVMLD-MUUNZHRXSA-N. The full InChI is InChI=1S/C36H34ClF3N4O6/c37-25-10-8-23(9-11-25)19-28(41-34(47)32-21-30(45)27-20-26(50-36(38,39)40)12-13-31(27)49-32)35(48)43-17-15-42(16-18-43)29-6-2-1-5-24(29)22-44-14-4-3-7-33(44)46/h1-2,5-6,8-13,20-21,28H,3-4,7,14-19,22H2,(H,41,47)/t28-/m1/s1.
What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide?
N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide has a molecular weight of 711.14 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide is sourced from PubChem (CID 58768400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).