N-[(3aR,6aS)-1-(2-fluoro-3,5-dimethoxybenzoyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-5-(4-chlorophenyl)furan-2-carboxamide

C27H26ClFN2O5 — CID 171684044

IUPACN-[(3aR,6aS)-1-(2-fluoro-3,5-dimethoxybenzoyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-5-(4-chlorophenyl)furan-2-carboxamide
SMILESCOc1cc(OC)c(F)c(C(=O)N2CC[C@]3(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)CCC[C@H]23)c1
InChIInChI=1S/C27H26ClFN2O5/c1-34-18-14-19(24(29)22(15-18)35-2)26(33)31-13-12-27(11-3-4-23(27)31)30-25(32)21-10-9-20(36-21)16-5-7-17(28)8-6-16/h5-10,14-15,23H,3-4,11-13H2,1-2H3,(H,30,32)/t23-,27+/m0/s1
InChIKeyGBSRQYSJMOIIIO-WNCULLNHSA-N
MW512.97 g/mol
LogP5.32
Rot. Bonds6

About N-[(3aR,6aS)-1-(2-fluoro-3,5-dimethoxybenzoyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-5-(4-chlorophenyl)furan-2-carboxamide

N-[(3aR,6aS)-1-(2-fluoro-3,5-dimethoxybenzoyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-5-(4-chlorophenyl)furan-2-carboxamide (PubChem CID 171684044) has the molecular formula C27H26ClFN2O5 and a molecular weight of 512.97 g/mol. Its IUPAC name is N-[(3aR,6aS)-1-(2-fluoro-3,5-dimethoxybenzoyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-5-(4-chlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-1-(2-fluoro-3,5-dimethoxybenzoyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-5-(4-chlorophenyl)furan-2-carboxamide
PubChem CID171684044
Molecular FormulaC27H26ClFN2O5
Molecular Weight512.97 g/mol
Exact Mass512.15
IUPAC NameN-[(3aR,6aS)-1-(2-fluoro-3,5-dimethoxybenzoyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-5-(4-chlorophenyl)furan-2-carboxamide
SMILESCOc1cc(OC)c(F)c(C(=O)N2CC[C@]3(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)CCC[C@H]23)c1
InChIInChI=1S/C27H26ClFN2O5/c1-34-18-14-19(24(29)22(15-18)35-2)26(33)31-13-12-27(11-3-4-23(27)31)30-25(32)21-10-9-20(36-21)16-5-7-17(28)8-6-16/h5-10,14-15,23H,3-4,11-13H2,1-2H3,(H,30,32)/t23-,27+/m0/s1
InChIKeyGBSRQYSJMOIIIO-WNCULLNHSA-N
XLogP5.32
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.97
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3aR,6aS)-1-(2-fluoro-3,5-dimethoxybenzoyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-5-(4-chlorophenyl)furan-2-carboxamide with MolForge

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Related Compounds

N-[3-[[(3aR,6aS)-1-[2-chloro-4-(5-fluoro-2-methoxyphenyl)benzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]amino]-3-oxopropyl]benzamide
CID 171684740
N-[(3aR,6aS)-1-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-4,5-dimethoxy-2-methylbenzamide
CID 171684678
5-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)furan-2-carboxamide
CID 3393060
5-(4-chlorophenyl)-N-(5-methoxy-2-morpholin-4-ylphenyl)furan-2-carboxamide
CID 17354423
[5-(4-chlorophenyl)furan-2-yl]-(2-methylpiperidin-1-yl)methanone
CID 18106367
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2,4-dimethoxybenzamide
CID 9021349
(2-amino-4,5-dimethoxyphenyl)-[5-(4-chlorophenyl)furan-2-yl]methanone
CID 7148505
5-(4-chlorophenyl)-N-hydroxyfuran-2-carboxamide
CID 91678227
(5-chloro-2-methoxyphenyl)-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95336594
5-(4-chlorophenyl)-N-(2,3,4-trifluorophenyl)furan-2-carboxamide
CID 43029737
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-chlorophenyl)furan-2-carboxamide
CID 4602961
5-(4-chlorophenyl)-N-[2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide
CID 5144971

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-1-(2-fluoro-3,5-dimethoxybenzoyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-5-(4-chlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[(3aR,6aS)-1-(2-fluoro-3,5-dimethoxybenzoyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-5-(4-chlorophenyl)furan-2-carboxamide (CID 171684044) is N-[(3aR,6aS)-1-(2-fluoro-3,5-dimethoxybenzoyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-5-(4-chlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(3aR,6aS)-1-(2-fluoro-3,5-dimethoxybenzoyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-5-(4-chlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(3aR,6aS)-1-(2-fluoro-3,5-dimethoxybenzoyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-5-(4-chlorophenyl)furan-2-carboxamide is COc1cc(OC)c(F)c(C(=O)N2CC[C@]3(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)CCC[C@H]23)c1.
What is the InChIKey of N-[(3aR,6aS)-1-(2-fluoro-3,5-dimethoxybenzoyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-5-(4-chlorophenyl)furan-2-carboxamide?
The InChIKey is GBSRQYSJMOIIIO-WNCULLNHSA-N. The full InChI is InChI=1S/C27H26ClFN2O5/c1-34-18-14-19(24(29)22(15-18)35-2)26(33)31-13-12-27(11-3-4-23(27)31)30-25(32)21-10-9-20(36-21)16-5-7-17(28)8-6-16/h5-10,14-15,23H,3-4,11-13H2,1-2H3,(H,30,32)/t23-,27+/m0/s1.
What are the key properties of N-[(3aR,6aS)-1-(2-fluoro-3,5-dimethoxybenzoyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-5-(4-chlorophenyl)furan-2-carboxamide?
N-[(3aR,6aS)-1-(2-fluoro-3,5-dimethoxybenzoyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-5-(4-chlorophenyl)furan-2-carboxamide has a molecular weight of 512.97 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-1-(2-fluoro-3,5-dimethoxybenzoyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-5-(4-chlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 171684044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).