3-[(2R)-1-(4-bromo-3-methoxybenzoyl)-4-methylpyrrolidin-2-yl]-N-(cyclopropylmethyl)benzamide

C24H27BrN2O3 — CID 145021791

IUPAC3-[(2R)-1-(4-bromo-3-methoxybenzoyl)-4-methylpyrrolidin-2-yl]-N-(cyclopropylmethyl)benzamide
SMILESCOc1cc(C(=O)N2CC(C)C[C@@H]2c2cccc(C(=O)NCC3CC3)c2)ccc1Br
InChIInChI=1S/C24H27BrN2O3/c1-15-10-21(17-4-3-5-18(11-17)23(28)26-13-16-6-7-16)27(14-15)24(29)19-8-9-20(25)22(12-19)30-2/h3-5,8-9,11-12,15-16,21H,6-7,10,13-14H2,1-2H3,(H,26,28)/t15?,21-/m1/s1
InChIKeyIUJYHKTYKDWSLN-MZVUKIKXSA-N
MW471.40 g/mol
LogP4.82
Rot. Bonds6

About 3-[(2R)-1-(4-bromo-3-methoxybenzoyl)-4-methylpyrrolidin-2-yl]-N-(cyclopropylmethyl)benzamide

3-[(2R)-1-(4-bromo-3-methoxybenzoyl)-4-methylpyrrolidin-2-yl]-N-(cyclopropylmethyl)benzamide (PubChem CID 145021791) has the molecular formula C24H27BrN2O3 and a molecular weight of 471.40 g/mol. Its IUPAC name is 3-[(2R)-1-(4-bromo-3-methoxybenzoyl)-4-methylpyrrolidin-2-yl]-N-(cyclopropylmethyl)benzamide.

Molecular Properties

Compound Name3-[(2R)-1-(4-bromo-3-methoxybenzoyl)-4-methylpyrrolidin-2-yl]-N-(cyclopropylmethyl)benzamide
PubChem CID145021791
Molecular FormulaC24H27BrN2O3
Molecular Weight471.40 g/mol
Exact Mass470.12
IUPAC Name3-[(2R)-1-(4-bromo-3-methoxybenzoyl)-4-methylpyrrolidin-2-yl]-N-(cyclopropylmethyl)benzamide
SMILESCOc1cc(C(=O)N2CC(C)C[C@@H]2c2cccc(C(=O)NCC3CC3)c2)ccc1Br
InChIInChI=1S/C24H27BrN2O3/c1-15-10-21(17-4-3-5-18(11-17)23(28)26-13-16-6-7-16)27(14-15)24(29)19-8-9-20(25)22(12-19)30-2/h3-5,8-9,11-12,15-16,21H,6-7,10,13-14H2,1-2H3,(H,26,28)/t15?,21-/m1/s1
InChIKeyIUJYHKTYKDWSLN-MZVUKIKXSA-N
XLogP4.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.40
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-bromo-3-methoxybenzoyl)-4-oxopyrrolidin-2-yl]-N-(cyclopropylmethyl)benzamide
CID 118878840
3-[(2R)-1-(4-bromo-3-methoxybenzoyl)-4-oxopyrrolidin-2-yl]-N-(cyclopropylmethyl)benzamide
CID 118878842
N-(cyclopropylmethyl)-3-[(2R,4R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]-4-methylpyrrolidin-2-yl]benzamide
CID 118878915
3-bromo-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 108935231
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide
CID 118878972
3-bromo-N-[(3-hydroxycyclopentyl)methyl]-4-methoxybenzamide
CID 103280557
4-amino-3-methoxy-N-[(3-methylcyclopentyl)methyl]benzamide
CID 107411010
3-[4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 145021792
N-[(4-aminocyclohexyl)methyl]-3,4-dimethoxybenzamide
CID 106124772
N-[(3-hydroxycyclopentyl)methyl]-3,4-dimethoxybenzamide
CID 103280095
N-[(3-bromocyclopentyl)methyl]-3-methoxy-4-methylbenzamide
CID 106128639
N-[[(1S,3R)-3-[[(3,4-dimethoxybenzoyl)amino]methyl]cyclohexyl]methyl]-3,4-dimethoxybenzamide
CID 1104771

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(4-bromo-3-methoxybenzoyl)-4-methylpyrrolidin-2-yl]-N-(cyclopropylmethyl)benzamide?
The IUPAC name of 3-[(2R)-1-(4-bromo-3-methoxybenzoyl)-4-methylpyrrolidin-2-yl]-N-(cyclopropylmethyl)benzamide (CID 145021791) is 3-[(2R)-1-(4-bromo-3-methoxybenzoyl)-4-methylpyrrolidin-2-yl]-N-(cyclopropylmethyl)benzamide.
What is the SMILES notation for 3-[(2R)-1-(4-bromo-3-methoxybenzoyl)-4-methylpyrrolidin-2-yl]-N-(cyclopropylmethyl)benzamide?
The canonical SMILES for 3-[(2R)-1-(4-bromo-3-methoxybenzoyl)-4-methylpyrrolidin-2-yl]-N-(cyclopropylmethyl)benzamide is COc1cc(C(=O)N2CC(C)C[C@@H]2c2cccc(C(=O)NCC3CC3)c2)ccc1Br.
What is the InChIKey of 3-[(2R)-1-(4-bromo-3-methoxybenzoyl)-4-methylpyrrolidin-2-yl]-N-(cyclopropylmethyl)benzamide?
The InChIKey is IUJYHKTYKDWSLN-MZVUKIKXSA-N. The full InChI is InChI=1S/C24H27BrN2O3/c1-15-10-21(17-4-3-5-18(11-17)23(28)26-13-16-6-7-16)27(14-15)24(29)19-8-9-20(25)22(12-19)30-2/h3-5,8-9,11-12,15-16,21H,6-7,10,13-14H2,1-2H3,(H,26,28)/t15?,21-/m1/s1.
What are the key properties of 3-[(2R)-1-(4-bromo-3-methoxybenzoyl)-4-methylpyrrolidin-2-yl]-N-(cyclopropylmethyl)benzamide?
3-[(2R)-1-(4-bromo-3-methoxybenzoyl)-4-methylpyrrolidin-2-yl]-N-(cyclopropylmethyl)benzamide has a molecular weight of 471.40 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(4-bromo-3-methoxybenzoyl)-4-methylpyrrolidin-2-yl]-N-(cyclopropylmethyl)benzamide is sourced from PubChem (CID 145021791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).