N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide

C27H25FN2O2 — CID 3915746

IUPACN-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(F)c1
InChIInChI=1S/C27H25FN2O2/c1-32-26-15-6-5-14-25(26)27(31)30(18-21-9-3-2-4-10-21)20-24-13-8-16-29(24)19-22-11-7-12-23(28)17-22/h2-17H,18-20H2,1H3
InChIKeyNFXPVRJTYVOYHX-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.53
Rot. Bonds8

About N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide

N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide (PubChem CID 3915746) has the molecular formula C27H25FN2O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide
PubChem CID3915746
Molecular FormulaC27H25FN2O2
Molecular Weight428.51 g/mol
Exact Mass428.19
IUPAC NameN-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(F)c1
InChIInChI=1S/C27H25FN2O2/c1-32-26-15-6-5-14-25(26)27(31)30(18-21-9-3-2-4-10-21)20-24-13-8-16-29(24)19-22-11-7-12-23(28)17-22/h2-17H,18-20H2,1H3
InChIKeyNFXPVRJTYVOYHX-UHFFFAOYSA-N
XLogP5.53
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide
CID 4561093
N-benzyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3546858
N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-4-phenylbenzamide
CID 3546088
N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide
CID 5039504
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,4-dimethoxybenzamide
CID 5037355
2-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)benzamide
CID 3267120
N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]naphthalene-2-carboxamide
CID 3541822
N-benzyl-2-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 3322916
N-butyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 5214112
N-benzyl-3-methoxy-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3975484
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide
CID 42664325
4-fluoro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
CID 3618198

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide?
The IUPAC name of N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide (CID 3915746) is N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(F)c1.
What is the InChIKey of N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide?
The InChIKey is NFXPVRJTYVOYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O2/c1-32-26-15-6-5-14-25(26)27(31)30(18-21-9-3-2-4-10-21)20-24-13-8-16-29(24)19-22-11-7-12-23(28)17-22/h2-17H,18-20H2,1H3.
What are the key properties of N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide?
N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide has a molecular weight of 428.51 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 3915746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).