2-tert-butyl-3-[2-(3,4-difluorophenyl)-4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]phenoxy]pyrrolidine-1-carboxylic acid

C44H46F5N3O7 — CID 122623355

IUPAC2-tert-butyl-3-[2-(3,4-difluorophenyl)-4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]phenoxy]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(NC(=O)c3ccc(OC4CCN(C(=O)O)C4C(C)(C)C)c(-c4ccc(F)c(F)c4)c3)cc2-c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C44H46F5N3O7/c1-42(2,3)38-37(18-20-52(38)40(54)55)58-35-15-12-26(21-30(35)25-11-14-33(45)34(46)22-25)39(53)50-27-13-16-36(31(23-27)29-9-7-8-10-32(29)44(47,48)49)57-28-17-19-51(24-28)41(56)59-43(4,5)6/h7-16,21-23,28,37-38H,17-20,24H2,1-6H3,(H,50,53)(H,54,55)
InChIKeyUVGLHUXFWKSXNU-UHFFFAOYSA-N
MW823.86 g/mol
LogP10.50
Rot. Bonds8

About 2-tert-butyl-3-[2-(3,4-difluorophenyl)-4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]phenoxy]pyrrolidine-1-carboxylic acid

2-tert-butyl-3-[2-(3,4-difluorophenyl)-4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]phenoxy]pyrrolidine-1-carboxylic acid (PubChem CID 122623355) has the molecular formula C44H46F5N3O7 and a molecular weight of 823.86 g/mol. Its IUPAC name is 2-tert-butyl-3-[2-(3,4-difluorophenyl)-4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]phenoxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[2-(3,4-difluorophenyl)-4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]phenoxy]pyrrolidine-1-carboxylic acid
PubChem CID122623355
Molecular FormulaC44H46F5N3O7
Molecular Weight823.86 g/mol
Exact Mass823.33
IUPAC Name2-tert-butyl-3-[2-(3,4-difluorophenyl)-4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]phenoxy]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(NC(=O)c3ccc(OC4CCN(C(=O)O)C4C(C)(C)C)c(-c4ccc(F)c(F)c4)c3)cc2-c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C44H46F5N3O7/c1-42(2,3)38-37(18-20-52(38)40(54)55)58-35-15-12-26(21-30(35)25-11-14-33(45)34(46)22-25)39(53)50-27-13-16-36(31(23-27)29-9-7-8-10-32(29)44(47,48)49)57-28-17-19-51(24-28)41(56)59-43(4,5)6/h7-16,21-23,28,37-38H,17-20,24H2,1-6H3,(H,50,53)(H,54,55)
InChIKeyUVGLHUXFWKSXNU-UHFFFAOYSA-N
XLogP10.50
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.86
LogP ≤ 510.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-tert-butyl-3-[2-(3,4-difluorophenyl)-4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]phenoxy]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl (3S)-3-[4-[[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]carbamoyl]-2-(3,4-difluorophenyl)phenoxy]pyrrolidine-1-carboxylate
CID 122623430
3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid
CID 122623246
5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylic acid
CID 122634516
3-(3,4-difluorophenyl)-N-[3-(4-methylphenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide
CID 134391691
tert-butyl 3-[2-bromo-4-(phenacylamino)phenoxy]pyrrolidine-1-carboxylate
CID 122634579
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide
CID 122634556
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
CID 155545471
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
CID 155562257
5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-[2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid
CID 145211950
3-(3,4-difluorophenyl)-N-[3-(4-fluoro-2-methylphenyl)-4-pyrrolidin-3-yloxyphenyl]-4-pyrrolidin-3-yloxybenzamide
CID 122623379
tert-butyl 3-[2-fluoro-4-(furan-2-yl)phenoxy]pyrrolidine-1-carboxylate
CID 168526679
benzyl (3S)-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]-3-methylpiperazine-1-carboxylate
CID 162446129

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[2-(3,4-difluorophenyl)-4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]phenoxy]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-[2-(3,4-difluorophenyl)-4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]phenoxy]pyrrolidine-1-carboxylic acid (CID 122623355) is 2-tert-butyl-3-[2-(3,4-difluorophenyl)-4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]phenoxy]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-[2-(3,4-difluorophenyl)-4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]phenoxy]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-[2-(3,4-difluorophenyl)-4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]phenoxy]pyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCC(Oc2ccc(NC(=O)c3ccc(OC4CCN(C(=O)O)C4C(C)(C)C)c(-c4ccc(F)c(F)c4)c3)cc2-c2ccccc2C(F)(F)F)C1.
What is the InChIKey of 2-tert-butyl-3-[2-(3,4-difluorophenyl)-4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]phenoxy]pyrrolidine-1-carboxylic acid?
The InChIKey is UVGLHUXFWKSXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46F5N3O7/c1-42(2,3)38-37(18-20-52(38)40(54)55)58-35-15-12-26(21-30(35)25-11-14-33(45)34(46)22-25)39(53)50-27-13-16-36(31(23-27)29-9-7-8-10-32(29)44(47,48)49)57-28-17-19-51(24-28)41(56)59-43(4,5)6/h7-16,21-23,28,37-38H,17-20,24H2,1-6H3,(H,50,53)(H,54,55).
What are the key properties of 2-tert-butyl-3-[2-(3,4-difluorophenyl)-4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]phenoxy]pyrrolidine-1-carboxylic acid?
2-tert-butyl-3-[2-(3,4-difluorophenyl)-4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]phenoxy]pyrrolidine-1-carboxylic acid has a molecular weight of 823.86 g/mol, XLogP of 10.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[2-(3,4-difluorophenyl)-4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]phenoxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 122623355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).