(3R)-N-[(1S,4E,6E)-1-[3-[(1E,3Z)-3-carbamoyl-4-fluorohexa-1,3,5-trienyl]-2-pyridinyl]-5,7-difluoro-3-methylidenehepta-4,6-dienyl]morpholine-3-carboxamide

C25H27F3N4O3 — CID 118357918

IUPAC(3R)-N-[(1S,4E,6E)-1-[3-[(1E,3Z)-3-carbamoyl-4-fluorohexa-1,3,5-trienyl]-2-pyridinyl]-5,7-difluoro-3-methylidenehepta-4,6-dienyl]morpholine-3-carboxamide
SMILESC=C/C(F)=C(\C=C\c1cccnc1[C@H](CC(=C)/C=C(F)\C=C\F)NC(=O)[C@H]1COCCN1)C(N)=O
InChIInChI=1S/C25H27F3N4O3/c1-3-20(28)19(24(29)33)7-6-17-5-4-10-31-23(17)21(14-16(2)13-18(27)8-9-26)32-25(34)22-15-35-12-11-30-22/h3-10,13,21-22,30H,1-2,11-12,14-15H2,(H2,29,33)(H,32,34)/b7-6+,9-8+,18-13+,20-19-/t21-,22+/m0/s1
InChIKeyRABWQYGVMFNWJL-XUKFQNEJSA-N
MW488.51 g/mol
LogP3.42
Rot. Bonds11

About (3R)-N-[(1S,4E,6E)-1-[3-[(1E,3Z)-3-carbamoyl-4-fluorohexa-1,3,5-trienyl]-2-pyridinyl]-5,7-difluoro-3-methylidenehepta-4,6-dienyl]morpholine-3-carboxamide

(3R)-N-[(1S,4E,6E)-1-[3-[(1E,3Z)-3-carbamoyl-4-fluorohexa-1,3,5-trienyl]-2-pyridinyl]-5,7-difluoro-3-methylidenehepta-4,6-dienyl]morpholine-3-carboxamide (PubChem CID 118357918) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is (3R)-N-[(1S,4E,6E)-1-[3-[(1E,3Z)-3-carbamoyl-4-fluorohexa-1,3,5-trienyl]-2-pyridinyl]-5,7-difluoro-3-methylidenehepta-4,6-dienyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1S,4E,6E)-1-[3-[(1E,3Z)-3-carbamoyl-4-fluorohexa-1,3,5-trienyl]-2-pyridinyl]-5,7-difluoro-3-methylidenehepta-4,6-dienyl]morpholine-3-carboxamide
PubChem CID118357918
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC Name(3R)-N-[(1S,4E,6E)-1-[3-[(1E,3Z)-3-carbamoyl-4-fluorohexa-1,3,5-trienyl]-2-pyridinyl]-5,7-difluoro-3-methylidenehepta-4,6-dienyl]morpholine-3-carboxamide
SMILESC=C/C(F)=C(\C=C\c1cccnc1[C@H](CC(=C)/C=C(F)\C=C\F)NC(=O)[C@H]1COCCN1)C(N)=O
InChIInChI=1S/C25H27F3N4O3/c1-3-20(28)19(24(29)33)7-6-17-5-4-10-31-23(17)21(14-16(2)13-18(27)8-9-26)32-25(34)22-15-35-12-11-30-22/h3-10,13,21-22,30H,1-2,11-12,14-15H2,(H2,29,33)(H,32,34)/b7-6+,9-8+,18-13+,20-19-/t21-,22+/m0/s1
InChIKeyRABWQYGVMFNWJL-XUKFQNEJSA-N
XLogP3.42
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S,4E,6E)-1-[3-[(1E,3Z)-3-carbamoyl-4-fluorohexa-1,3,5-trienyl]-2-pyridinyl]-5,7-difluoro-3-methylidenehepta-4,6-dienyl]morpholine-3-carboxamide?
The IUPAC name of (3R)-N-[(1S,4E,6E)-1-[3-[(1E,3Z)-3-carbamoyl-4-fluorohexa-1,3,5-trienyl]-2-pyridinyl]-5,7-difluoro-3-methylidenehepta-4,6-dienyl]morpholine-3-carboxamide (CID 118357918) is (3R)-N-[(1S,4E,6E)-1-[3-[(1E,3Z)-3-carbamoyl-4-fluorohexa-1,3,5-trienyl]-2-pyridinyl]-5,7-difluoro-3-methylidenehepta-4,6-dienyl]morpholine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1S,4E,6E)-1-[3-[(1E,3Z)-3-carbamoyl-4-fluorohexa-1,3,5-trienyl]-2-pyridinyl]-5,7-difluoro-3-methylidenehepta-4,6-dienyl]morpholine-3-carboxamide?
The canonical SMILES for (3R)-N-[(1S,4E,6E)-1-[3-[(1E,3Z)-3-carbamoyl-4-fluorohexa-1,3,5-trienyl]-2-pyridinyl]-5,7-difluoro-3-methylidenehepta-4,6-dienyl]morpholine-3-carboxamide is C=C/C(F)=C(\C=C\c1cccnc1[C@H](CC(=C)/C=C(F)\C=C\F)NC(=O)[C@H]1COCCN1)C(N)=O.
What is the InChIKey of (3R)-N-[(1S,4E,6E)-1-[3-[(1E,3Z)-3-carbamoyl-4-fluorohexa-1,3,5-trienyl]-2-pyridinyl]-5,7-difluoro-3-methylidenehepta-4,6-dienyl]morpholine-3-carboxamide?
The InChIKey is RABWQYGVMFNWJL-XUKFQNEJSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c1-3-20(28)19(24(29)33)7-6-17-5-4-10-31-23(17)21(14-16(2)13-18(27)8-9-26)32-25(34)22-15-35-12-11-30-22/h3-10,13,21-22,30H,1-2,11-12,14-15H2,(H2,29,33)(H,32,34)/b7-6+,9-8+,18-13+,20-19-/t21-,22+/m0/s1.
What are the key properties of (3R)-N-[(1S,4E,6E)-1-[3-[(1E,3Z)-3-carbamoyl-4-fluorohexa-1,3,5-trienyl]-2-pyridinyl]-5,7-difluoro-3-methylidenehepta-4,6-dienyl]morpholine-3-carboxamide?
(3R)-N-[(1S,4E,6E)-1-[3-[(1E,3Z)-3-carbamoyl-4-fluorohexa-1,3,5-trienyl]-2-pyridinyl]-5,7-difluoro-3-methylidenehepta-4,6-dienyl]morpholine-3-carboxamide has a molecular weight of 488.51 g/mol, XLogP of 3.42, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1S,4E,6E)-1-[3-[(1E,3Z)-3-carbamoyl-4-fluorohexa-1,3,5-trienyl]-2-pyridinyl]-5,7-difluoro-3-methylidenehepta-4,6-dienyl]morpholine-3-carboxamide is sourced from PubChem (CID 118357918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).