N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-fluorobenzamide

C26H22BrFN2O — CID 4242364

IUPACN-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-fluorobenzamide
SMILESO=C(c1cccc(F)c1)N(Cc1ccccc1)Cc1cccn1Cc1ccc(Br)cc1
InChIInChI=1S/C26H22BrFN2O/c27-23-13-11-21(12-14-23)17-29-15-5-10-25(29)19-30(18-20-6-2-1-3-7-20)26(31)22-8-4-9-24(28)16-22/h1-16H,17-19H2
InChIKeyPDNAXHLWVIBHNK-UHFFFAOYSA-N
MW477.38 g/mol
LogP6.28
Rot. Bonds7

About N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-fluorobenzamide

N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-fluorobenzamide (PubChem CID 4242364) has the molecular formula C26H22BrFN2O and a molecular weight of 477.38 g/mol. Its IUPAC name is N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-fluorobenzamide
PubChem CID4242364
Molecular FormulaC26H22BrFN2O
Molecular Weight477.38 g/mol
Exact Mass476.09
IUPAC NameN-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-fluorobenzamide
SMILESO=C(c1cccc(F)c1)N(Cc1ccccc1)Cc1cccn1Cc1ccc(Br)cc1
InChIInChI=1S/C26H22BrFN2O/c27-23-13-11-21(12-14-23)17-29-15-5-10-25(29)19-30(18-20-6-2-1-3-7-20)26(31)22-8-4-9-24(28)16-22/h1-16H,17-19H2
InChIKeyPDNAXHLWVIBHNK-UHFFFAOYSA-N
XLogP6.28
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.38
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-4-phenylbenzamide
CID 3546088
N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]naphthalene-2-carboxamide
CID 3541822
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-bromo-N-(3-methoxypropyl)benzamide
CID 4269431
N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-4-hexylbenzamide
CID 3651231
3-fluoro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 5095440
N-benzyl-3-methoxy-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3975484
N-benzyl-2-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 3322916
N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide
CID 3915746
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-bromo-N-(2-methoxyethyl)benzamide
CID 42776833
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-fluoro-N-pentylbenzamide
CID 4212490
N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 3400775
2-[benzyl-(3-fluorobenzoyl)amino]acetic acid
CID 84583368

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-fluorobenzamide?
The IUPAC name of N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-fluorobenzamide (CID 4242364) is N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-fluorobenzamide is O=C(c1cccc(F)c1)N(Cc1ccccc1)Cc1cccn1Cc1ccc(Br)cc1.
What is the InChIKey of N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-fluorobenzamide?
The InChIKey is PDNAXHLWVIBHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrFN2O/c27-23-13-11-21(12-14-23)17-29-15-5-10-25(29)19-30(18-20-6-2-1-3-7-20)26(31)22-8-4-9-24(28)16-22/h1-16H,17-19H2.
What are the key properties of N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-fluorobenzamide?
N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-fluorobenzamide has a molecular weight of 477.38 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 4242364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).