ethyl (9aS)-5-oxo-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate

C35H31F3N4O4 — CID 131726299

IUPACethyl (9aS)-5-oxo-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(C(F)(F)F)cc2)nc2c(c1-c1ccc(NC(=O)Nc3ccccc3)cc1)C(=O)N1CCC[C@@H]21
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/h3-5,7-8,10-11,13-18,27H,2,6,9,12,19-20H2,1H3,(H2,39,40,45)/t27-/m0/s1
InChIKeyGXGNFVGVCMCKAY-MHZLTWQESA-N
MW628.65 g/mol
LogP7.66
Rot. Bonds8

About ethyl (9aS)-5-oxo-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate

ethyl (9aS)-5-oxo-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate (PubChem CID 131726299) has the molecular formula C35H31F3N4O4 and a molecular weight of 628.65 g/mol. Its IUPAC name is ethyl (9aS)-5-oxo-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl (9aS)-5-oxo-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate
PubChem CID131726299
Molecular FormulaC35H31F3N4O4
Molecular Weight628.65 g/mol
Exact Mass628.23
IUPAC Nameethyl (9aS)-5-oxo-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(C(F)(F)F)cc2)nc2c(c1-c1ccc(NC(=O)Nc3ccccc3)cc1)C(=O)N1CCC[C@@H]21
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/h3-5,7-8,10-11,13-18,27H,2,6,9,12,19-20H2,1H3,(H2,39,40,45)/t27-/m0/s1
InChIKeyGXGNFVGVCMCKAY-MHZLTWQESA-N
XLogP7.66
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.65
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (9aS)-5-oxo-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate with MolForge

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Related Compounds

Ethyl (9aS)-5-oxo-4-[4-({[(1S)-1-(4-pyridinyl)ethyl]amino}carbonyl)phenyl]-2-{2-[4-(trifluoromethyl)phenyl]ethyl}-7,8,9,9a-tetrahydro-5H-pyrido[2,3-a]pyrrolizine-3-carboxylate
CID 44532691
ethyl (9aS)-4-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate
CID 10290134
ethyl 4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
CID 11664418
Ethyl 2-(2-cyclohexylethyl)-4-[4-[(3,4-difluorophenyl)methylcarbamoyl]phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
CID 11721368
ethyl (7S)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-4-(4-prop-2-enoxycarbonylphenyl)-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
CID 58856324
(9aS)-5-oxo-4-[4-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid
CID 69515642
4-((9aS)-3-(Ethoxycarbonyl)-5-oxo-2-{2-[4-(trifluoromethyl)phenyl]ethyl}-7,8,9,9a-tetrahydro-5H-pyrido[2,3-a]pyrrolizin-4-yl)benzoic acid
CID 69516322
4-[10-Ethoxycarbonyl-7-oxo-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-4-oxa-6,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-9-yl]benzoic acid
CID 69516630
(9aS)-4-[2-(benzylcarbamoyl)cyclopropyl]-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid
CID 69517169
(2S)-9-[4-(benzylcarbamoyl)phenyl]-7-oxo-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-4-oxa-6,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-10-carboxylic acid
CID 69517894
2-[4-[(9aS)-3-ethoxycarbonyl-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]phenyl]acetic acid
CID 69741486
4-[(9aS)-2-(2,4-Difluorobenzyl)-3-(ethoxycarbonyl)-5-oxo-7,8,9,9a-tetrahydro-5H-pyrido[2,3-a]pyrrolizin-4-yl]benzoic acid
CID 69741747

Frequently Asked Questions

What is the IUPAC name of ethyl (9aS)-5-oxo-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
The IUPAC name of ethyl (9aS)-5-oxo-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate (CID 131726299) is ethyl (9aS)-5-oxo-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate.
What is the SMILES notation for ethyl (9aS)-5-oxo-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
The canonical SMILES for ethyl (9aS)-5-oxo-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate is CCOC(=O)c1c(CCc2ccc(C(F)(F)F)cc2)nc2c(c1-c1ccc(NC(=O)Nc3ccccc3)cc1)C(=O)N1CCC[C@@H]21.
What is the InChIKey of ethyl (9aS)-5-oxo-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
The InChIKey is GXGNFVGVCMCKAY-MHZLTWQESA-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/h3-5,7-8,10-11,13-18,27H,2,6,9,12,19-20H2,1H3,(H2,39,40,45)/t27-/m0/s1.
What are the key properties of ethyl (9aS)-5-oxo-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
ethyl (9aS)-5-oxo-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate has a molecular weight of 628.65 g/mol, XLogP of 7.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9aS)-5-oxo-4-[4-(phenylcarbamoylamino)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate is sourced from PubChem (CID 131726299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).