N-[[(3S,4S)-4-(3-fluorophenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide

C23H32FN3O2 — CID 93001005

IUPACN-[[(3S,4S)-4-(3-fluorophenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
SMILESCOCCN(C[C@@H]1CN(Cc2ccc[nH]2)C[C@@H]1c1cccc(F)c1)C(=O)C(C)C
InChIInChI=1S/C23H32FN3O2/c1-17(2)23(28)27(10-11-29-3)14-19-13-26(15-21-8-5-9-25-21)16-22(19)18-6-4-7-20(24)12-18/h4-9,12,17,19,22,25H,10-11,13-16H2,1-3H3/t19-,22+/m0/s1
InChIKeyQHTQETRUAUTZJL-SIKLNZKXSA-N
MW401.53 g/mol
LogP3.50
Rot. Bonds9

About N-[[(3S,4S)-4-(3-fluorophenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide

N-[[(3S,4S)-4-(3-fluorophenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide (PubChem CID 93001005) has the molecular formula C23H32FN3O2 and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[[(3S,4S)-4-(3-fluorophenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[[(3S,4S)-4-(3-fluorophenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
PubChem CID93001005
Molecular FormulaC23H32FN3O2
Molecular Weight401.53 g/mol
Exact Mass401.25
IUPAC NameN-[[(3S,4S)-4-(3-fluorophenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
SMILESCOCCN(C[C@@H]1CN(Cc2ccc[nH]2)C[C@@H]1c1cccc(F)c1)C(=O)C(C)C
InChIInChI=1S/C23H32FN3O2/c1-17(2)23(28)27(10-11-29-3)14-19-13-26(15-21-8-5-9-25-21)16-22(19)18-6-4-7-20(24)12-18/h4-9,12,17,19,22,25H,10-11,13-16H2,1-3H3/t19-,22+/m0/s1
InChIKeyQHTQETRUAUTZJL-SIKLNZKXSA-N
XLogP3.50
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 42847919
N-[[(3R,4R)-4-(3-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 129428610
N-[[(3R,4S)-4-(3-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 93001016
N-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 46071810
N-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 93001008
N-[[4-(3-fluorophenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 46071806
N-[[4-(3-fluorophenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-propan-2-ylacetamide
CID 42870268
2-methoxy-N-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]acetamide
CID 42869982
N-[[(3S,4S)-4-(3-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methoxyethyl)acetamide
CID 93324085
N-cyclohexyl-N-[[4-(3-methoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 42870360
N-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 42869979
4-fluoro-N-propan-2-yl-N-[[1-(1H-pyrrol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide
CID 46063067

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-4-(3-fluorophenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide?
The IUPAC name of N-[[(3S,4S)-4-(3-fluorophenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide (CID 93001005) is N-[[(3S,4S)-4-(3-fluorophenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide.
What is the SMILES notation for N-[[(3S,4S)-4-(3-fluorophenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide?
The canonical SMILES for N-[[(3S,4S)-4-(3-fluorophenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide is COCCN(C[C@@H]1CN(Cc2ccc[nH]2)C[C@@H]1c1cccc(F)c1)C(=O)C(C)C.
What is the InChIKey of N-[[(3S,4S)-4-(3-fluorophenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide?
The InChIKey is QHTQETRUAUTZJL-SIKLNZKXSA-N. The full InChI is InChI=1S/C23H32FN3O2/c1-17(2)23(28)27(10-11-29-3)14-19-13-26(15-21-8-5-9-25-21)16-22(19)18-6-4-7-20(24)12-18/h4-9,12,17,19,22,25H,10-11,13-16H2,1-3H3/t19-,22+/m0/s1.
What are the key properties of N-[[(3S,4S)-4-(3-fluorophenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide?
N-[[(3S,4S)-4-(3-fluorophenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide has a molecular weight of 401.53 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-4-(3-fluorophenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide is sourced from PubChem (CID 93001005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).