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-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide

C37H34ClF5N4O6 — CID 58768348

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-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCCCC2=O)CC1)c1cc(=O)c2cc(OC(F)(F)C(F)(F)F)ccc2o1
InChIInChI=1S/C37H34ClF5N4O6/c38-25-10-8-23(9-11-25)19-28(44-34(50)32-21-30(48)27-20-26(12-13-31(27)52-32)53-37(42,43)36(39,40)41)35(51)46-17-15-45(16-18-46)29-6-2-1-5-24(29)22-47-14-4-3-7-33(47)49/h1-2,5-6,8-13,20-21,28H,3-4,7,14-19,22H2,(H,44,50)/t28-/m1/s1
InChIKeyDWGLPNVPKCBZGS-MUUNZHRXSA-N
MW761.14 g/mol
LogP6.18
Rot. Bonds10

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-(1,1,2,2,2-pentafluoroethoxy)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-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide (PubChem CID 58768348) has the molecular formula C37H34ClF5N4O6 and a molecular weight of 761.14 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-(1,1,2,2,2-pentafluoroethoxy)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-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide
PubChem CID58768348
Molecular FormulaC37H34ClF5N4O6
Molecular Weight761.14 g/mol
Exact Mass760.21
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-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCCCC2=O)CC1)c1cc(=O)c2cc(OC(F)(F)C(F)(F)F)ccc2o1
InChIInChI=1S/C37H34ClF5N4O6/c38-25-10-8-23(9-11-25)19-28(44-34(50)32-21-30(48)27-20-26(12-13-31(27)52-32)53-37(42,43)36(39,40)41)35(51)46-17-15-45(16-18-46)29-6-2-1-5-24(29)22-47-14-4-3-7-33(47)49/h1-2,5-6,8-13,20-21,28H,3-4,7,14-19,22H2,(H,44,50)/t28-/m1/s1
InChIKeyDWGLPNVPKCBZGS-MUUNZHRXSA-N
XLogP6.18
TPSA112.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.14
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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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-(1,1,2,2,2-pentafluoroethoxy)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-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide (CID 58768348) 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-(1,1,2,2,2-pentafluoroethoxy)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-(1,1,2,2,2-pentafluoroethoxy)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-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide is O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCCCC2=O)CC1)c1cc(=O)c2cc(OC(F)(F)C(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-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide?
The InChIKey is DWGLPNVPKCBZGS-MUUNZHRXSA-N. The full InChI is InChI=1S/C37H34ClF5N4O6/c38-25-10-8-23(9-11-25)19-28(44-34(50)32-21-30(48)27-20-26(12-13-31(27)52-32)53-37(42,43)36(39,40)41)35(51)46-17-15-45(16-18-46)29-6-2-1-5-24(29)22-47-14-4-3-7-33(47)49/h1-2,5-6,8-13,20-21,28H,3-4,7,14-19,22H2,(H,44,50)/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-(1,1,2,2,2-pentafluoroethoxy)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-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide has a molecular weight of 761.14 g/mol, XLogP of 6.18, 10 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-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide is sourced from PubChem (CID 58768348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).