N-[(Z)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]prop-1-en-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide

C38H33ClF5N3O5 — CID 89348198

IUPACN-[(Z)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]prop-1-en-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide
SMILESO=C(N/C(C=C1CCN(c2ccccc2CN2CCCCC2=O)CC1)=C\c1ccc(Cl)cc1)c1cc(=O)c2cc(OC(F)(F)C(F)(F)F)ccc2o1
InChIInChI=1S/C38H33ClF5N3O5/c39-27-10-8-24(9-11-27)19-28(20-25-14-17-46(18-15-25)31-6-2-1-5-26(31)23-47-16-4-3-7-35(47)49)45-36(50)34-22-32(48)30-21-29(12-13-33(30)51-34)52-38(43,44)37(40,41)42/h1-2,5-6,8-13,19-22H,3-4,7,14-18,23H2,(H,45,50)/b28-19-
InChIKeyQWAGODSDLXUGBH-USHMODERSA-N
MW742.14 g/mol
LogP8.49
Rot. Bonds9

About N-[(Z)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]prop-1-en-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide

N-[(Z)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]prop-1-en-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide (PubChem CID 89348198) has the molecular formula C38H33ClF5N3O5 and a molecular weight of 742.14 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]prop-1-en-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]prop-1-en-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide
PubChem CID89348198
Molecular FormulaC38H33ClF5N3O5
Molecular Weight742.14 g/mol
Exact Mass741.20
IUPAC NameN-[(Z)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]prop-1-en-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide
SMILESO=C(N/C(C=C1CCN(c2ccccc2CN2CCCCC2=O)CC1)=C\c1ccc(Cl)cc1)c1cc(=O)c2cc(OC(F)(F)C(F)(F)F)ccc2o1
InChIInChI=1S/C38H33ClF5N3O5/c39-27-10-8-24(9-11-27)19-28(20-25-14-17-46(18-15-25)31-6-2-1-5-26(31)23-47-16-4-3-7-35(47)49)45-36(50)34-22-32(48)30-21-29(12-13-33(30)51-34)52-38(43,44)37(40,41)42/h1-2,5-6,8-13,19-22H,3-4,7,14-18,23H2,(H,45,50)/b28-19-
InChIKeyQWAGODSDLXUGBH-USHMODERSA-N
XLogP8.49
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.14
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(Z)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]prop-1-en-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide?
The IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]prop-1-en-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide (CID 89348198) is N-[(Z)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]prop-1-en-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide.
What is the SMILES notation for N-[(Z)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]prop-1-en-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide?
The canonical SMILES for N-[(Z)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]prop-1-en-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide is O=C(N/C(C=C1CCN(c2ccccc2CN2CCCCC2=O)CC1)=C\c1ccc(Cl)cc1)c1cc(=O)c2cc(OC(F)(F)C(F)(F)F)ccc2o1.
What is the InChIKey of N-[(Z)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]prop-1-en-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide?
The InChIKey is QWAGODSDLXUGBH-USHMODERSA-N. The full InChI is InChI=1S/C38H33ClF5N3O5/c39-27-10-8-24(9-11-27)19-28(20-25-14-17-46(18-15-25)31-6-2-1-5-26(31)23-47-16-4-3-7-35(47)49)45-36(50)34-22-32(48)30-21-29(12-13-33(30)51-34)52-38(43,44)37(40,41)42/h1-2,5-6,8-13,19-22H,3-4,7,14-18,23H2,(H,45,50)/b28-19-.
What are the key properties of N-[(Z)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]prop-1-en-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide?
N-[(Z)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]prop-1-en-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide has a molecular weight of 742.14 g/mol, XLogP of 8.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]prop-1-en-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide is sourced from PubChem (CID 89348198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).