[4-(trifluoromethyl)phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C46H46F3N5O5 — CID 121453784

IUPAC[4-(trifluoromethyl)phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Oc2ccc(C(F)(F)F)cc2)CC3)n1C
InChIInChI=1S/C46H46F3N5O5/c1-30-39(43(55)51(3)36-11-5-4-6-12-36)26-42(50(30)2)40-24-32-17-18-53(45(57)59-38-15-13-35(14-16-38)46(47,48)49)27-34(32)25-41(40)44(56)54-28-33-10-8-7-9-31(33)23-37(54)29-52-19-21-58-22-20-52/h4-16,24-26,37H,17-23,27-29H2,1-3H3/t37-/m0/s1
InChIKeyHIHDRUBRAINPFH-QNGWXLTQSA-N
MW805.90 g/mol
LogP7.75
Rot. Bonds7

About [4-(trifluoromethyl)phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

[4-(trifluoromethyl)phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121453784) has the molecular formula C46H46F3N5O5 and a molecular weight of 805.90 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID121453784
Molecular FormulaC46H46F3N5O5
Molecular Weight805.90 g/mol
Exact Mass805.35
IUPAC Name[4-(trifluoromethyl)phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Oc2ccc(C(F)(F)F)cc2)CC3)n1C
InChIInChI=1S/C46H46F3N5O5/c1-30-39(43(55)51(3)36-11-5-4-6-12-36)26-42(50(30)2)40-24-32-17-18-53(45(57)59-38-15-13-35(14-16-38)46(47,48)49)27-34(32)25-41(40)44(56)54-28-33-10-8-7-9-31(33)23-37(54)29-52-19-21-58-22-20-52/h4-16,24-26,37H,17-23,27-29H2,1-3H3/t37-/m0/s1
InChIKeyHIHDRUBRAINPFH-QNGWXLTQSA-N
XLogP7.75
TPSA87.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.90
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(trifluoromethyl)phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121453784) is [4-(trifluoromethyl)phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Oc2ccc(C(F)(F)F)cc2)CC3)n1C.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is HIHDRUBRAINPFH-QNGWXLTQSA-N. The full InChI is InChI=1S/C46H46F3N5O5/c1-30-39(43(55)51(3)36-11-5-4-6-12-36)26-42(50(30)2)40-24-32-17-18-53(45(57)59-38-15-13-35(14-16-38)46(47,48)49)27-34(32)25-41(40)44(56)54-28-33-10-8-7-9-31(33)23-37(54)29-52-19-21-58-22-20-52/h4-16,24-26,37H,17-23,27-29H2,1-3H3/t37-/m0/s1.
What are the key properties of [4-(trifluoromethyl)phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[4-(trifluoromethyl)phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 805.90 g/mol, XLogP of 7.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121453784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).