N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide

C38H34ClF5N2O5 — CID 58917393

IUPACN-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide
SMILESO=C(N[C@@H](C=C1CCC(c2ccccc2CN2CCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(OC(F)(F)C(F)(F)F)ccc2o1
InChIInChI=1S/C38H34ClF5N2O5/c39-27-13-9-24(10-14-27)19-28(18-23-7-11-25(12-8-23)30-5-2-1-4-26(30)22-46-17-3-6-35(46)48)45-36(49)34-21-32(47)31-20-29(15-16-33(31)50-34)51-38(43,44)37(40,41)42/h1-2,4-5,9-10,13-16,18,20-21,25,28H,3,6-8,11-12,17,19,22H2,(H,45,49)/b23-18-/t25?,28-/m0/s1
InChIKeyXBASOBUSNGBYRW-FAGHZKDNSA-N
MW729.14 g/mol
LogP8.73
Rot. Bonds10

About N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide

N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide (PubChem CID 58917393) has the molecular formula C38H34ClF5N2O5 and a molecular weight of 729.14 g/mol. Its IUPAC name is N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide
PubChem CID58917393
Molecular FormulaC38H34ClF5N2O5
Molecular Weight729.14 g/mol
Exact Mass728.21
IUPAC NameN-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide
SMILESO=C(N[C@@H](C=C1CCC(c2ccccc2CN2CCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(OC(F)(F)C(F)(F)F)ccc2o1
InChIInChI=1S/C38H34ClF5N2O5/c39-27-13-9-24(10-14-27)19-28(18-23-7-11-25(12-8-23)30-5-2-1-4-26(30)22-46-17-3-6-35(46)48)45-36(49)34-21-32(47)31-20-29(15-16-33(31)50-34)51-38(43,44)37(40,41)42/h1-2,4-5,9-10,13-16,18,20-21,25,28H,3,6-8,11-12,17,19,22H2,(H,45,49)/b23-18-/t25?,28-/m0/s1
InChIKeyXBASOBUSNGBYRW-FAGHZKDNSA-N
XLogP8.73
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.14
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide?
The IUPAC name of N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide (CID 58917393) is N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide?
The canonical SMILES for N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide is O=C(N[C@@H](C=C1CCC(c2ccccc2CN2CCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(OC(F)(F)C(F)(F)F)ccc2o1.
What is the InChIKey of N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide?
The InChIKey is XBASOBUSNGBYRW-FAGHZKDNSA-N. The full InChI is InChI=1S/C38H34ClF5N2O5/c39-27-13-9-24(10-14-27)19-28(18-23-7-11-25(12-8-23)30-5-2-1-4-26(30)22-46-17-3-6-35(46)48)45-36(49)34-21-32(47)31-20-29(15-16-33(31)50-34)51-38(43,44)37(40,41)42/h1-2,4-5,9-10,13-16,18,20-21,25,28H,3,6-8,11-12,17,19,22H2,(H,45,49)/b23-18-/t25?,28-/m0/s1.
What are the key properties of N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide?
N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide has a molecular weight of 729.14 g/mol, XLogP of 8.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide is sourced from PubChem (CID 58917393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).