methyl 2-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-6-fluorobenzoate

C27H25ClFN3O5 — CID 90957512

IUPACmethyl 2-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(NC(=O)C2CC(OC)CN2C(=O)N(Cl)c2ccccc2)cc1
InChIInChI=1S/C27H25ClFN3O5/c1-36-20-15-23(31(16-20)27(35)32(28)19-7-4-3-5-8-19)25(33)30-18-13-11-17(12-14-18)21-9-6-10-22(29)24(21)26(34)37-2/h3-14,20,23H,15-16H2,1-2H3,(H,30,33)
InChIKeyMYMUVLKULANIKP-UHFFFAOYSA-N
MW525.96 g/mol
LogP5.09
Rot. Bonds6

About methyl 2-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-6-fluorobenzoate

methyl 2-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-6-fluorobenzoate (PubChem CID 90957512) has the molecular formula C27H25ClFN3O5 and a molecular weight of 525.96 g/mol. Its IUPAC name is methyl 2-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-6-fluorobenzoate
PubChem CID90957512
Molecular FormulaC27H25ClFN3O5
Molecular Weight525.96 g/mol
Exact Mass525.15
IUPAC Namemethyl 2-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(NC(=O)C2CC(OC)CN2C(=O)N(Cl)c2ccccc2)cc1
InChIInChI=1S/C27H25ClFN3O5/c1-36-20-15-23(31(16-20)27(35)32(28)19-7-4-3-5-8-19)25(33)30-18-13-11-17(12-14-18)21-9-6-10-22(29)24(21)26(34)37-2/h3-14,20,23H,15-16H2,1-2H3,(H,30,33)
InChIKeyMYMUVLKULANIKP-UHFFFAOYSA-N
XLogP5.09
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.96
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]pyrrolidine-2-carboxylic acid
CID 91481913
tert-butyl 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate
CID 90728808
1-(2,6-difluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 24697164
(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-1-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 24856462
tert-butyl 4-methoxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 69176808
(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(4-pyrazol-1-ylphenyl)pyrrolidine-1,2-dicarboxamide
CID 58619630
methyl 2-[4-(2-aminopropan-2-yl)phenyl]-6-fluorobenzoate
CID 22349880
(2R,4R)-1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-(2-methoxyphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 59768199
4-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]thiophene-3-carboxylic acid
CID 22181625
5-[6-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-pyridinyl]-1,3-oxazole-4-carboxylic acid
CID 68808249
(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 16722214
(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[2-[4-[[(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-methoxypyrrolidine-2-carboxamide
CID 67312976

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-6-fluorobenzoate?
The IUPAC name of methyl 2-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-6-fluorobenzoate (CID 90957512) is methyl 2-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-6-fluorobenzoate.
What is the SMILES notation for methyl 2-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-6-fluorobenzoate?
The canonical SMILES for methyl 2-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-6-fluorobenzoate is COC(=O)c1c(F)cccc1-c1ccc(NC(=O)C2CC(OC)CN2C(=O)N(Cl)c2ccccc2)cc1.
What is the InChIKey of methyl 2-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-6-fluorobenzoate?
The InChIKey is MYMUVLKULANIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O5/c1-36-20-15-23(31(16-20)27(35)32(28)19-7-4-3-5-8-19)25(33)30-18-13-11-17(12-14-18)21-9-6-10-22(29)24(21)26(34)37-2/h3-14,20,23H,15-16H2,1-2H3,(H,30,33).
What are the key properties of methyl 2-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-6-fluorobenzoate?
methyl 2-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-6-fluorobenzoate has a molecular weight of 525.96 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-6-fluorobenzoate is sourced from PubChem (CID 90957512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).