6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-(dihydroxymethyl)cyclopropyl]methyl]-4-[(3-ethoxyphenyl)methyl]-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,3]oxazole-5-carboxamide

C32H34Cl2FN3O5 — CID 123587834

IUPAC6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-(dihydroxymethyl)cyclopropyl]methyl]-4-[(3-ethoxyphenyl)methyl]-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,3]oxazole-5-carboxamide
SMILESCCOc1cccc(CN2C3OCN(CC4CC4C(O)O)C3C(c3cccc(Cl)c3F)C2C(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C32H34Cl2FN3O5/c1-2-42-22-9-3-6-18(12-22)15-38-28(30(39)36-21-8-4-7-20(33)14-21)26(23-10-5-11-25(34)27(23)35)29-31(38)43-17-37(29)16-19-13-24(19)32(40)41/h3-12,14,19,24,26,28-29,31-32,40-41H,2,13,15-17H2,1H3,(H,36,39)
InChIKeyAANSCAMSYPSMMA-UHFFFAOYSA-N
MW630.54 g/mol
LogP5.07
Rot. Bonds10

About 6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-(dihydroxymethyl)cyclopropyl]methyl]-4-[(3-ethoxyphenyl)methyl]-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,3]oxazole-5-carboxamide

6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-(dihydroxymethyl)cyclopropyl]methyl]-4-[(3-ethoxyphenyl)methyl]-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,3]oxazole-5-carboxamide (PubChem CID 123587834) has the molecular formula C32H34Cl2FN3O5 and a molecular weight of 630.54 g/mol. Its IUPAC name is 6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-(dihydroxymethyl)cyclopropyl]methyl]-4-[(3-ethoxyphenyl)methyl]-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,3]oxazole-5-carboxamide.

Molecular Properties

Compound Name6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-(dihydroxymethyl)cyclopropyl]methyl]-4-[(3-ethoxyphenyl)methyl]-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,3]oxazole-5-carboxamide
PubChem CID123587834
Molecular FormulaC32H34Cl2FN3O5
Molecular Weight630.54 g/mol
Exact Mass629.19
IUPAC Name6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-(dihydroxymethyl)cyclopropyl]methyl]-4-[(3-ethoxyphenyl)methyl]-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,3]oxazole-5-carboxamide
SMILESCCOc1cccc(CN2C3OCN(CC4CC4C(O)O)C3C(c3cccc(Cl)c3F)C2C(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C32H34Cl2FN3O5/c1-2-42-22-9-3-6-18(12-22)15-38-28(30(39)36-21-8-4-7-20(33)14-21)26(23-10-5-11-25(34)27(23)35)29-31(38)43-17-37(29)16-19-13-24(19)32(40)41/h3-12,14,19,24,26,28-29,31-32,40-41H,2,13,15-17H2,1H3,(H,36,39)
InChIKeyAANSCAMSYPSMMA-UHFFFAOYSA-N
XLogP5.07
TPSA94.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.54
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-(dihydroxymethyl)cyclopropyl]methyl]-4-[(3-ethoxyphenyl)methyl]-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,3]oxazole-5-carboxamide with MolForge

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Related Compounds

6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-[hydroxy(methoxy)methyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-5-carboxamide
CID 123290379
(4S)-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-2-N-(3-chlorophenyl)-1-[(3-ethoxyphenyl)methyl]-4-N,5-dimethylpyrrolidine-2,4-dicarboxamide;ethane
CID 144988439
1-[(3-chlorophenyl)methyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide
CID 53284530
(5S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-methyl-1-propylpyrrolidine-2-carboxamide
CID 145289480
(5R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopentylmethyl)-5-(hydroxymethyl)pyrrolidine-2-carboxamide
CID 138646518
ethyl 2-[4-[(3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-2-[(3-chlorophenyl)carbamoyl]-1-(cyclopropylmethyl)-4-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]anilino]acetate
CID 146426388
N-(3-chloro-4-methylphenyl)-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43921689
2-[[(3R,3'aR,6'R,6'aR)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-1'-yl]methyl]cyclopropane-1-carboxylic acid
CID 118439650
methyl 4-[[[(3S)-4-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-5-[(3-chlorophenyl)carbamoyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carbonyl]amino]methyl]benzoate
CID 144988506
(2R,3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopropylmethyl)-5-(4-methylsulfonyl-2-nitrophenyl)-4-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-c]pyridine-2-carboxamide
CID 129271282
N-(1,3-benzodioxol-5-yl)-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43921462
3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-2-N-methyl-1-azaspiro[4.5]decane-2,4-dicarboxamide
CID 146410775

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-(dihydroxymethyl)cyclopropyl]methyl]-4-[(3-ethoxyphenyl)methyl]-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,3]oxazole-5-carboxamide?
The IUPAC name of 6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-(dihydroxymethyl)cyclopropyl]methyl]-4-[(3-ethoxyphenyl)methyl]-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,3]oxazole-5-carboxamide (CID 123587834) is 6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-(dihydroxymethyl)cyclopropyl]methyl]-4-[(3-ethoxyphenyl)methyl]-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,3]oxazole-5-carboxamide.
What is the SMILES notation for 6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-(dihydroxymethyl)cyclopropyl]methyl]-4-[(3-ethoxyphenyl)methyl]-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,3]oxazole-5-carboxamide?
The canonical SMILES for 6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-(dihydroxymethyl)cyclopropyl]methyl]-4-[(3-ethoxyphenyl)methyl]-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,3]oxazole-5-carboxamide is CCOc1cccc(CN2C3OCN(CC4CC4C(O)O)C3C(c3cccc(Cl)c3F)C2C(=O)Nc2cccc(Cl)c2)c1.
What is the InChIKey of 6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-(dihydroxymethyl)cyclopropyl]methyl]-4-[(3-ethoxyphenyl)methyl]-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,3]oxazole-5-carboxamide?
The InChIKey is AANSCAMSYPSMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2FN3O5/c1-2-42-22-9-3-6-18(12-22)15-38-28(30(39)36-21-8-4-7-20(33)14-21)26(23-10-5-11-25(34)27(23)35)29-31(38)43-17-37(29)16-19-13-24(19)32(40)41/h3-12,14,19,24,26,28-29,31-32,40-41H,2,13,15-17H2,1H3,(H,36,39).
What are the key properties of 6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-(dihydroxymethyl)cyclopropyl]methyl]-4-[(3-ethoxyphenyl)methyl]-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,3]oxazole-5-carboxamide?
6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-(dihydroxymethyl)cyclopropyl]methyl]-4-[(3-ethoxyphenyl)methyl]-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,3]oxazole-5-carboxamide has a molecular weight of 630.54 g/mol, XLogP of 5.07, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-(dihydroxymethyl)cyclopropyl]methyl]-4-[(3-ethoxyphenyl)methyl]-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,3]oxazole-5-carboxamide is sourced from PubChem (CID 123587834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).