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

C38H35ClF5N3O5 — CID 58917380

IUPACN-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide
SMILESO=C(N[C@H](C=C1CCN(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(OC(F)(F)C(F)(F)F)ccc2o1
InChIInChI=1S/C38H35ClF5N3O5/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/h1-2,5-6,8-13,20-22,28H,3-4,7,14-19,23H2,(H,45,50)/t28-/m0/s1
InChIKeyIZUBTYXVVCWYCP-NDEPHWFRSA-N
MW744.16 g/mol
LogP8.06
Rot. Bonds10

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

N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide (PubChem CID 58917380) has the molecular formula C38H35ClF5N3O5 and a molecular weight of 744.16 g/mol. Its IUPAC name is N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide
PubChem CID58917380
Molecular FormulaC38H35ClF5N3O5
Molecular Weight744.16 g/mol
Exact Mass743.22
IUPAC NameN-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide
SMILESO=C(N[C@H](C=C1CCN(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(OC(F)(F)C(F)(F)F)ccc2o1
InChIInChI=1S/C38H35ClF5N3O5/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/h1-2,5-6,8-13,20-22,28H,3-4,7,14-19,23H2,(H,45,50)/t28-/m0/s1
InChIKeyIZUBTYXVVCWYCP-NDEPHWFRSA-N
XLogP8.06
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.16
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide?
The IUPAC name of N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide (CID 58917380) is N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide is O=C(N[C@H](C=C1CCN(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(OC(F)(F)C(F)(F)F)ccc2o1.
What is the InChIKey of N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide?
The InChIKey is IZUBTYXVVCWYCP-NDEPHWFRSA-N. The full InChI is InChI=1S/C38H35ClF5N3O5/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/h1-2,5-6,8-13,20-22,28H,3-4,7,14-19,23H2,(H,45,50)/t28-/m0/s1.
What are the key properties of N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide?
N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide has a molecular weight of 744.16 g/mol, XLogP of 8.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide is sourced from PubChem (CID 58917380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).