N-[[(3aS,6aR)-2-[(2S)-1-benzylpyrrolidine-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-3-ethoxy-2,4,5-trifluorobenzamide

C29H34F3N3O3 — CID 171684258

IUPACN-[[(3aS,6aR)-2-[(2S)-1-benzylpyrrolidine-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-3-ethoxy-2,4,5-trifluorobenzamide
SMILESCCOc1c(F)c(F)cc(C(=O)NC[C@]23CCC[C@H]2CN(C(=O)[C@@H]2CCCN2Cc2ccccc2)C3)c1F
InChIInChI=1S/C29H34F3N3O3/c1-2-38-26-24(31)21(14-22(30)25(26)32)27(36)33-17-29-12-6-10-20(29)16-35(18-29)28(37)23-11-7-13-34(23)15-19-8-4-3-5-9-19/h3-5,8-9,14,20,23H,2,6-7,10-13,15-18H2,1H3,(H,33,36)/t20-,23-,29-/m0/s1
InChIKeyDMZNMVKRUYAUFL-JHBZDSIHSA-N
MW529.60 g/mol
LogP4.53
Rot. Bonds8

About N-[[(3aS,6aR)-2-[(2S)-1-benzylpyrrolidine-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-3-ethoxy-2,4,5-trifluorobenzamide

N-[[(3aS,6aR)-2-[(2S)-1-benzylpyrrolidine-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-3-ethoxy-2,4,5-trifluorobenzamide (PubChem CID 171684258) has the molecular formula C29H34F3N3O3 and a molecular weight of 529.60 g/mol. Its IUPAC name is N-[[(3aS,6aR)-2-[(2S)-1-benzylpyrrolidine-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-3-ethoxy-2,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-[[(3aS,6aR)-2-[(2S)-1-benzylpyrrolidine-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-3-ethoxy-2,4,5-trifluorobenzamide
PubChem CID171684258
Molecular FormulaC29H34F3N3O3
Molecular Weight529.60 g/mol
Exact Mass529.26
IUPAC NameN-[[(3aS,6aR)-2-[(2S)-1-benzylpyrrolidine-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-3-ethoxy-2,4,5-trifluorobenzamide
SMILESCCOc1c(F)c(F)cc(C(=O)NC[C@]23CCC[C@H]2CN(C(=O)[C@@H]2CCCN2Cc2ccccc2)C3)c1F
InChIInChI=1S/C29H34F3N3O3/c1-2-38-26-24(31)21(14-22(30)25(26)32)27(36)33-17-29-12-6-10-20(29)16-35(18-29)28(37)23-11-7-13-34(23)15-19-8-4-3-5-9-19/h3-5,8-9,14,20,23H,2,6-7,10-13,15-18H2,1H3,(H,33,36)/t20-,23-,29-/m0/s1
InChIKeyDMZNMVKRUYAUFL-JHBZDSIHSA-N
XLogP4.53
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

US10414797, Example 9
CID 135370385
(2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 50985869
(2S)-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 50985870
(2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 50985880
(2S)-N-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 50985900
(S)-1-((S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl)-N-(2,4-difluorobenzyl)pyrrolidine-2-carboxamide
CID 50944089
(S)-1-((S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl)-N-(3-methoxybenzyl)pyrrolidine-2-carboxamide
CID 50944096
(2S)-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 50985890
(2S,4R)-1-[3-(allyloxy)benzoyl]-4-amino-N-isopropylpyrrolidine-2-carboxamide
CID 56713048
N-[2-[[(3R)-1-[(4-isopropylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxo-ethyl]-3-(trifluoromethoxy)benzamide
CID 508875
(2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 46171541
(2R)-1-[(2R)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 51049708

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,6aR)-2-[(2S)-1-benzylpyrrolidine-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-3-ethoxy-2,4,5-trifluorobenzamide?
The IUPAC name of N-[[(3aS,6aR)-2-[(2S)-1-benzylpyrrolidine-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-3-ethoxy-2,4,5-trifluorobenzamide (CID 171684258) is N-[[(3aS,6aR)-2-[(2S)-1-benzylpyrrolidine-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-3-ethoxy-2,4,5-trifluorobenzamide.
What is the SMILES notation for N-[[(3aS,6aR)-2-[(2S)-1-benzylpyrrolidine-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-3-ethoxy-2,4,5-trifluorobenzamide?
The canonical SMILES for N-[[(3aS,6aR)-2-[(2S)-1-benzylpyrrolidine-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-3-ethoxy-2,4,5-trifluorobenzamide is CCOc1c(F)c(F)cc(C(=O)NC[C@]23CCC[C@H]2CN(C(=O)[C@@H]2CCCN2Cc2ccccc2)C3)c1F.
What is the InChIKey of N-[[(3aS,6aR)-2-[(2S)-1-benzylpyrrolidine-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-3-ethoxy-2,4,5-trifluorobenzamide?
The InChIKey is DMZNMVKRUYAUFL-JHBZDSIHSA-N. The full InChI is InChI=1S/C29H34F3N3O3/c1-2-38-26-24(31)21(14-22(30)25(26)32)27(36)33-17-29-12-6-10-20(29)16-35(18-29)28(37)23-11-7-13-34(23)15-19-8-4-3-5-9-19/h3-5,8-9,14,20,23H,2,6-7,10-13,15-18H2,1H3,(H,33,36)/t20-,23-,29-/m0/s1.
What are the key properties of N-[[(3aS,6aR)-2-[(2S)-1-benzylpyrrolidine-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-3-ethoxy-2,4,5-trifluorobenzamide?
N-[[(3aS,6aR)-2-[(2S)-1-benzylpyrrolidine-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-3-ethoxy-2,4,5-trifluorobenzamide has a molecular weight of 529.60 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,6aR)-2-[(2S)-1-benzylpyrrolidine-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-3-ethoxy-2,4,5-trifluorobenzamide is sourced from PubChem (CID 171684258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).