N-[[(3aS,6aR)-2-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide

C29H33F3N2O4 — CID 171684773

IUPACN-[[(3aS,6aR)-2-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(C(=O)N2C[C@@H]3CCC[C@]3(CNC(=O)Cc3cccc(C(F)(F)F)c3)C2)cc1OCC1CC1
InChIInChI=1S/C29H33F3N2O4/c1-37-24-10-9-21(14-25(24)38-16-19-7-8-19)27(36)34-15-23-6-3-11-28(23,18-34)17-33-26(35)13-20-4-2-5-22(12-20)29(30,31)32/h2,4-5,9-10,12,14,19,23H,3,6-8,11,13,15-18H2,1H3,(H,33,35)/t23-,28-/m0/s1
InChIKeyHGTHHLSEXJDGGB-FIPFOOKPSA-N
MW530.59 g/mol
LogP5.10
Rot. Bonds9

About N-[[(3aS,6aR)-2-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide

N-[[(3aS,6aR)-2-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 171684773) has the molecular formula C29H33F3N2O4 and a molecular weight of 530.59 g/mol. Its IUPAC name is N-[[(3aS,6aR)-2-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[[(3aS,6aR)-2-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID171684773
Molecular FormulaC29H33F3N2O4
Molecular Weight530.59 g/mol
Exact Mass530.24
IUPAC NameN-[[(3aS,6aR)-2-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(C(=O)N2C[C@@H]3CCC[C@]3(CNC(=O)Cc3cccc(C(F)(F)F)c3)C2)cc1OCC1CC1
InChIInChI=1S/C29H33F3N2O4/c1-37-24-10-9-21(14-25(24)38-16-19-7-8-19)27(36)34-15-23-6-3-11-28(23,18-34)17-33-26(35)13-20-4-2-5-22(12-20)29(30,31)32/h2,4-5,9-10,12,14,19,23H,3,6-8,11,13,15-18H2,1H3,(H,33,35)/t23-,28-/m0/s1
InChIKeyHGTHHLSEXJDGGB-FIPFOOKPSA-N
XLogP5.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(3aS,6aR)-2-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

3-(2-hydroxyethoxy)-4-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 55734454
(3R)-8-(3,4-dimethoxybenzoyl)-4-(2-methylbenzoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 98421053
1-[(4aR,7aR)-6-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 171698950
[(3aS,7aS)-5-[2-(trifluoromethoxy)benzoyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-[3-(cyclopropylmethoxy)-4-methoxyphenyl]methanone
CID 171698951
4-(cyclopropylmethoxy)-N-(oxetan-3-yl)-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide
CID 158322174
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 120888355
4-(2-amino-2-oxoethoxy)-3-methoxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 55946135
N-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 9049975
N'-[(3aR,6aS)-1-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-N-(2,6-dimethylphenyl)oxamide
CID 171683755
[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329568
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 97363235

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,6aR)-2-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[[(3aS,6aR)-2-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 171684773) is N-[[(3aS,6aR)-2-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[[(3aS,6aR)-2-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[[(3aS,6aR)-2-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide is COc1ccc(C(=O)N2C[C@@H]3CCC[C@]3(CNC(=O)Cc3cccc(C(F)(F)F)c3)C2)cc1OCC1CC1.
What is the InChIKey of N-[[(3aS,6aR)-2-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is HGTHHLSEXJDGGB-FIPFOOKPSA-N. The full InChI is InChI=1S/C29H33F3N2O4/c1-37-24-10-9-21(14-25(24)38-16-19-7-8-19)27(36)34-15-23-6-3-11-28(23,18-34)17-33-26(35)13-20-4-2-5-22(12-20)29(30,31)32/h2,4-5,9-10,12,14,19,23H,3,6-8,11,13,15-18H2,1H3,(H,33,35)/t23-,28-/m0/s1.
What are the key properties of N-[[(3aS,6aR)-2-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[[(3aS,6aR)-2-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 530.59 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,6aR)-2-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 171684773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).