[(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate

C35H41Cl2F2N3O7S — CID 122468594

IUPAC[(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate
SMILESC=C/C(Cl)=C(C[C@H](OC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(N2CCOCC2)nc1)c1ccc(OC(F)F)c(OCC2CC2)c1)\C(Cl)=C/C
InChIInChI=1S/C35H41Cl2F2N3O7S/c1-3-27(36)26(28(37)4-2)20-31(24-10-12-30(49-35(38)39)32(19-24)47-22-23-8-9-23)48-34(43)29-7-5-6-14-42(29)50(44,45)25-11-13-33(40-21-25)41-15-17-46-18-16-41/h3-4,10-13,19,21,23,29,31,35H,1,5-9,14-18,20,22H2,2H3/b27-26+,28-4+/t29-,31-/m0/s1
InChIKeyWZHRUMIQDVVVIO-FQCVGSLESA-N
MW756.70 g/mol
LogP7.35
Rot. Bonds15

About [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate

[(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate (PubChem CID 122468594) has the molecular formula C35H41Cl2F2N3O7S and a molecular weight of 756.70 g/mol. Its IUPAC name is [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name[(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate
PubChem CID122468594
Molecular FormulaC35H41Cl2F2N3O7S
Molecular Weight756.70 g/mol
Exact Mass755.20
IUPAC Name[(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate
SMILESC=C/C(Cl)=C(C[C@H](OC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(N2CCOCC2)nc1)c1ccc(OC(F)F)c(OCC2CC2)c1)\C(Cl)=C/C
InChIInChI=1S/C35H41Cl2F2N3O7S/c1-3-27(36)26(28(37)4-2)20-31(24-10-12-30(49-35(38)39)32(19-24)47-22-23-8-9-23)48-34(43)29-7-5-6-14-42(29)50(44,45)25-11-13-33(40-21-25)41-15-17-46-18-16-41/h3-4,10-13,19,21,23,29,31,35H,1,5-9,14-18,20,22H2,2H3/b27-26+,28-4+/t29-,31-/m0/s1
InChIKeyWZHRUMIQDVVVIO-FQCVGSLESA-N
XLogP7.35
TPSA107.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.70
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate?
The IUPAC name of [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate (CID 122468594) is [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate.
What is the SMILES notation for [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate?
The canonical SMILES for [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate is C=C/C(Cl)=C(C[C@H](OC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(N2CCOCC2)nc1)c1ccc(OC(F)F)c(OCC2CC2)c1)\C(Cl)=C/C.
What is the InChIKey of [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate?
The InChIKey is WZHRUMIQDVVVIO-FQCVGSLESA-N. The full InChI is InChI=1S/C35H41Cl2F2N3O7S/c1-3-27(36)26(28(37)4-2)20-31(24-10-12-30(49-35(38)39)32(19-24)47-22-23-8-9-23)48-34(43)29-7-5-6-14-42(29)50(44,45)25-11-13-33(40-21-25)41-15-17-46-18-16-41/h3-4,10-13,19,21,23,29,31,35H,1,5-9,14-18,20,22H2,2H3/b27-26+,28-4+/t29-,31-/m0/s1.
What are the key properties of [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate?
[(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate has a molecular weight of 756.70 g/mol, XLogP of 7.35, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate is sourced from PubChem (CID 122468594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).