4-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxybutanedioic acid

C46H49F5N4O8 — CID 44535960

IUPAC4-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCC(C)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)CCCn2c(CCc3cccc(F)c3F)nc(=O)c3ccccc32)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C42H43F5N4O2.C4H6O6/c1-28(2)49-25-22-34(23-26-49)51(27-29-12-14-30(15-13-29)31-16-19-33(20-17-31)42(45,46)47)39(52)11-6-24-50-37-10-4-3-8-35(37)41(53)48-38(50)21-18-32-7-5-9-36(43)40(32)44;5-1(3(7)8)2(6)4(9)10/h3-5,7-10,12-17,19-20,28,34H,6,11,18,21-27H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyBHTXBPYQPIYECL-LREBCSMRSA-N
MW880.91 g/mol
LogP6.70
Rot. Bonds15

About 4-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxybutanedioic acid

4-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 44535960) has the molecular formula C46H49F5N4O8 and a molecular weight of 880.91 g/mol. Its IUPAC name is 4-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name4-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID44535960
Molecular FormulaC46H49F5N4O8
Molecular Weight880.91 g/mol
Exact Mass880.35
IUPAC Name4-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCC(C)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)CCCn2c(CCc3cccc(F)c3F)nc(=O)c3ccccc32)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C42H43F5N4O2.C4H6O6/c1-28(2)49-25-22-34(23-26-49)51(27-29-12-14-30(15-13-29)31-16-19-33(20-17-31)42(45,46)47)39(52)11-6-24-50-37-10-4-3-8-35(37)41(53)48-38(50)21-18-32-7-5-9-36(43)40(32)44;5-1(3(7)8)2(6)4(9)10/h3-5,7-10,12-17,19-20,28,34H,6,11,18,21-27H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyBHTXBPYQPIYECL-LREBCSMRSA-N
XLogP6.70
TPSA173.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.91
LogP ≤ 56.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxybutanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of 4-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 44535960) is 4-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 4-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 4-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxybutanedioic acid is CC(C)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)CCCn2c(CCc3cccc(F)c3F)nc(=O)c3ccccc32)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of 4-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is BHTXBPYQPIYECL-LREBCSMRSA-N. The full InChI is InChI=1S/C42H43F5N4O2.C4H6O6/c1-28(2)49-25-22-34(23-26-49)51(27-29-12-14-30(15-13-29)31-16-19-33(20-17-31)42(45,46)47)39(52)11-6-24-50-37-10-4-3-8-35(37)41(53)48-38(50)21-18-32-7-5-9-36(43)40(32)44;5-1(3(7)8)2(6)4(9)10/h3-5,7-10,12-17,19-20,28,34H,6,11,18,21-27H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of 4-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
4-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 880.91 g/mol, XLogP of 6.70, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 44535960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).