5-chloro-4-(cyclopropanecarbonylamino)-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxybenzamide

C23H25ClFN3O3 — CID 139674673

IUPAC5-chloro-4-(cyclopropanecarbonylamino)-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxybenzamide
SMILESCOc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C23H25ClFN3O3/c1-31-21-11-20(27-22(29)15-4-5-15)19(24)10-18(21)23(30)26-17-8-9-28(13-17)12-14-2-6-16(25)7-3-14/h2-3,6-7,10-11,15,17H,4-5,8-9,12-13H2,1H3,(H,26,30)(H,27,29)/t17-/m0/s1
InChIKeyVFLBWKANQQNFJO-KRWDZBQOSA-N
MW445.92 g/mol
LogP3.84
Rot. Bonds7

About 5-chloro-4-(cyclopropanecarbonylamino)-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxybenzamide

5-chloro-4-(cyclopropanecarbonylamino)-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxybenzamide (PubChem CID 139674673) has the molecular formula C23H25ClFN3O3 and a molecular weight of 445.92 g/mol. Its IUPAC name is 5-chloro-4-(cyclopropanecarbonylamino)-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-4-(cyclopropanecarbonylamino)-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxybenzamide
PubChem CID139674673
Molecular FormulaC23H25ClFN3O3
Molecular Weight445.92 g/mol
Exact Mass445.16
IUPAC Name5-chloro-4-(cyclopropanecarbonylamino)-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxybenzamide
SMILESCOc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C23H25ClFN3O3/c1-31-21-11-20(27-22(29)15-4-5-15)19(24)10-18(21)23(30)26-17-8-9-28(13-17)12-14-2-6-16(25)7-3-14/h2-3,6-7,10-11,15,17H,4-5,8-9,12-13H2,1H3,(H,26,30)(H,27,29)/t17-/m0/s1
InChIKeyVFLBWKANQQNFJO-KRWDZBQOSA-N
XLogP3.84
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropanecarbonylamino)-5-iodo-2-methoxybenzamide
CID 70269256
4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
CID 10623982
N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide
CID 10836365
N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxy-4-[(2-piperidin-1-ylacetyl)amino]benzamide
CID 3044764
1-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 45007705
N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-[methyl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 12861966
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622
N-[4-[(1-benzylpyrrolidin-3-yl)amino]-2-iodo-5-methoxyphenyl]cyclopropanecarboxamide
CID 70269254
N-(1-benzylpyrrolidin-3-yl)-2,5-dimethoxybenzamide
CID 18156341
(3R)-1-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 93490919
2,4-difluoro-N-[(3R)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]benzamide
CID 95107187
5-chloro-N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-2-methoxy-4-(propanoylamino)benzamide
CID 139674623

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(cyclopropanecarbonylamino)-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-4-(cyclopropanecarbonylamino)-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxybenzamide (CID 139674673) is 5-chloro-4-(cyclopropanecarbonylamino)-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-4-(cyclopropanecarbonylamino)-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-4-(cyclopropanecarbonylamino)-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxybenzamide is COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccc(F)cc2)C1.
What is the InChIKey of 5-chloro-4-(cyclopropanecarbonylamino)-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxybenzamide?
The InChIKey is VFLBWKANQQNFJO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25ClFN3O3/c1-31-21-11-20(27-22(29)15-4-5-15)19(24)10-18(21)23(30)26-17-8-9-28(13-17)12-14-2-6-16(25)7-3-14/h2-3,6-7,10-11,15,17H,4-5,8-9,12-13H2,1H3,(H,26,30)(H,27,29)/t17-/m0/s1.
What are the key properties of 5-chloro-4-(cyclopropanecarbonylamino)-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxybenzamide?
5-chloro-4-(cyclopropanecarbonylamino)-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxybenzamide has a molecular weight of 445.92 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(cyclopropanecarbonylamino)-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxybenzamide is sourced from PubChem (CID 139674673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).