2-(4-chloro-3-fluorophenyl)-N-[[2-[[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]methyl]spiro[2.3]hexan-2-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

C31H34Cl2FN5O3 — CID 166344075

IUPAC2-(4-chloro-3-fluorophenyl)-N-[[2-[[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]methyl]spiro[2.3]hexan-2-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCOc1ccc(Cl)cc1-c1cn(CC2(CNC(=O)C3CC(=O)N(C(C)C)C3c3ccc(Cl)c(F)c3)CC23CCC3)nn1
InChIInChI=1S/C31H34Cl2FN5O3/c1-18(2)39-27(40)13-22(28(39)19-5-7-23(33)24(34)11-19)29(41)35-16-31(15-30(31)9-4-10-30)17-38-14-25(36-37-38)21-12-20(32)6-8-26(21)42-3/h5-8,11-12,14,18,22,28H,4,9-10,13,15-17H2,1-3H3,(H,35,41)
InChIKeyOGXDUHPDVFWWNX-UHFFFAOYSA-N
MW614.55 g/mol
LogP6.07
Rot. Bonds9

About 2-(4-chloro-3-fluorophenyl)-N-[[2-[[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]methyl]spiro[2.3]hexan-2-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

2-(4-chloro-3-fluorophenyl)-N-[[2-[[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]methyl]spiro[2.3]hexan-2-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 166344075) has the molecular formula C31H34Cl2FN5O3 and a molecular weight of 614.55 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-N-[[2-[[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]methyl]spiro[2.3]hexan-2-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-N-[[2-[[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]methyl]spiro[2.3]hexan-2-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID166344075
Molecular FormulaC31H34Cl2FN5O3
Molecular Weight614.55 g/mol
Exact Mass613.20
IUPAC Name2-(4-chloro-3-fluorophenyl)-N-[[2-[[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]methyl]spiro[2.3]hexan-2-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCOc1ccc(Cl)cc1-c1cn(CC2(CNC(=O)C3CC(=O)N(C(C)C)C3c3ccc(Cl)c(F)c3)CC23CCC3)nn1
InChIInChI=1S/C31H34Cl2FN5O3/c1-18(2)39-27(40)13-22(28(39)19-5-7-23(33)24(34)11-19)29(41)35-16-31(15-30(31)9-4-10-30)17-38-14-25(36-37-38)21-12-20(32)6-8-26(21)42-3/h5-8,11-12,14,18,22,28H,4,9-10,13,15-17H2,1-3H3,(H,35,41)
InChIKeyOGXDUHPDVFWWNX-UHFFFAOYSA-N
XLogP6.07
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.55
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-chloro-3-fluorophenyl)-N-[[2-[[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]methyl]spiro[2.3]hexan-2-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide with MolForge

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Related Compounds

(2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(cyanomethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 97337062
(2S,3R)-2-(4-chloro-3-fluorophenyl)-N-ethoxy-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 97337022
(2R,3R)-2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidine-3-carboxamide
CID 97336910
4-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 120537212
(4R,5R)-4-amino-5-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-2-one
CID 95359014
2-amino-N-[(2R,3S)-2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
CID 146147768
5-(4-chloro-3-fluorophenyl)-4-[4-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 166344482
3-[2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]ethyl]imidazolidine-2,4-dione
CID 167840047
2-(4-chloro-3-fluorophenyl)-1-methyl-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
CID 146154110
2-(3-chloro-4-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid
CID 81160397
(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 95358867
2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]-2-(4-fluorophenyl)acetamide
CID 167967578

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-N-[[2-[[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]methyl]spiro[2.3]hexan-2-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-N-[[2-[[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]methyl]spiro[2.3]hexan-2-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (CID 166344075) is 2-(4-chloro-3-fluorophenyl)-N-[[2-[[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]methyl]spiro[2.3]hexan-2-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-N-[[2-[[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]methyl]spiro[2.3]hexan-2-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-N-[[2-[[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]methyl]spiro[2.3]hexan-2-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is COc1ccc(Cl)cc1-c1cn(CC2(CNC(=O)C3CC(=O)N(C(C)C)C3c3ccc(Cl)c(F)c3)CC23CCC3)nn1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-N-[[2-[[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]methyl]spiro[2.3]hexan-2-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is OGXDUHPDVFWWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2FN5O3/c1-18(2)39-27(40)13-22(28(39)19-5-7-23(33)24(34)11-19)29(41)35-16-31(15-30(31)9-4-10-30)17-38-14-25(36-37-38)21-12-20(32)6-8-26(21)42-3/h5-8,11-12,14,18,22,28H,4,9-10,13,15-17H2,1-3H3,(H,35,41).
What are the key properties of 2-(4-chloro-3-fluorophenyl)-N-[[2-[[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]methyl]spiro[2.3]hexan-2-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
2-(4-chloro-3-fluorophenyl)-N-[[2-[[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]methyl]spiro[2.3]hexan-2-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 614.55 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-N-[[2-[[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]methyl]spiro[2.3]hexan-2-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 166344075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).