ethyl 5-hydroxy-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate

C35H31F3N4O4 — CID 136655821

IUPACethyl 5-hydroxy-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(C(F)(F)F)cc2)nc2c3n(c(O)c2c1-c1ccc(NC(=O)Nc2ccccc2)cc1)CCC3
InChIInChI=1S/C35H31F3N4O4/c1-2-46-33(44)29-26(19-12-21-10-15-23(16-11-21)35(36,37)38)41-31-27-9-6-20-42(27)32(43)30(31)28(29)22-13-17-25(18-14-22)40-34(45)39-24-7-4-3-5-8-24/h3-5,7-8,10-11,13-18,43H,2,6,9,12,19-20H2,1H3,(H2,39,40,45)
InChIKeyHJNSAVKTPCSXRB-UHFFFAOYSA-N
MW628.65 g/mol
LogP7.98
Rot. Bonds8

About ethyl 5-hydroxy-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate

ethyl 5-hydroxy-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate (PubChem CID 136655821) has the molecular formula C35H31F3N4O4 and a molecular weight of 628.65 g/mol. Its IUPAC name is ethyl 5-hydroxy-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate
PubChem CID136655821
Molecular FormulaC35H31F3N4O4
Molecular Weight628.65 g/mol
Exact Mass628.23
IUPAC Nameethyl 5-hydroxy-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(C(F)(F)F)cc2)nc2c3n(c(O)c2c1-c1ccc(NC(=O)Nc2ccccc2)cc1)CCC3
InChIInChI=1S/C35H31F3N4O4/c1-2-46-33(44)29-26(19-12-21-10-15-23(16-11-21)35(36,37)38)41-31-27-9-6-20-42(27)32(43)30(31)28(29)22-13-17-25(18-14-22)40-34(45)39-24-7-4-3-5-8-24/h3-5,7-8,10-11,13-18,43H,2,6,9,12,19-20H2,1H3,(H2,39,40,45)
InChIKeyHJNSAVKTPCSXRB-UHFFFAOYSA-N
XLogP7.98
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.65
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 5-hydroxy-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate (CID 136655821) is ethyl 5-hydroxy-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate is CCOC(=O)c1c(CCc2ccc(C(F)(F)F)cc2)nc2c3n(c(O)c2c1-c1ccc(NC(=O)Nc2ccccc2)cc1)CCC3.
What is the InChIKey of ethyl 5-hydroxy-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate?
The InChIKey is HJNSAVKTPCSXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N4O4/c1-2-46-33(44)29-26(19-12-21-10-15-23(16-11-21)35(36,37)38)41-31-27-9-6-20-42(27)32(43)30(31)28(29)22-13-17-25(18-14-22)40-34(45)39-24-7-4-3-5-8-24/h3-5,7-8,10-11,13-18,43H,2,6,9,12,19-20H2,1H3,(H2,39,40,45).
What are the key properties of ethyl 5-hydroxy-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate?
ethyl 5-hydroxy-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate has a molecular weight of 628.65 g/mol, XLogP of 7.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate is sourced from PubChem (CID 136655821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).