N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide

C30H35BrFN3O2 — CID 4007072

IUPACN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)C(=O)c1ccccc1F
InChIInChI=1S/C30H35BrFN3O2/c1-22(2)34(30(37)27-12-6-7-13-28(27)32)21-29(36)35(25-9-4-3-5-10-25)20-26-11-8-18-33(26)19-23-14-16-24(31)17-15-23/h6-8,11-18,22,25H,3-5,9-10,19-21H2,1-2H3
InChIKeyDCCSSUYOZUGBKO-UHFFFAOYSA-N
MW568.53 g/mol
LogP6.65
Rot. Bonds9

About N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide (PubChem CID 4007072) has the molecular formula C30H35BrFN3O2 and a molecular weight of 568.53 g/mol. Its IUPAC name is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide
PubChem CID4007072
Molecular FormulaC30H35BrFN3O2
Molecular Weight568.53 g/mol
Exact Mass567.19
IUPAC NameN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)C(=O)c1ccccc1F
InChIInChI=1S/C30H35BrFN3O2/c1-22(2)34(30(37)27-12-6-7-13-28(27)32)21-29(36)35(25-9-4-3-5-10-25)20-26-11-8-18-33(26)19-23-14-16-24(31)17-15-23/h6-8,11-18,22,25H,3-5,9-10,19-21H2,1-2H3
InChIKeyDCCSSUYOZUGBKO-UHFFFAOYSA-N
XLogP6.65
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.53
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide (CID 4007072) is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide is CC(C)N(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)C(=O)c1ccccc1F.
What is the InChIKey of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide?
The InChIKey is DCCSSUYOZUGBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrFN3O2/c1-22(2)34(30(37)27-12-6-7-13-28(27)32)21-29(36)35(25-9-4-3-5-10-25)20-26-11-8-18-33(26)19-23-14-16-24(31)17-15-23/h6-8,11-18,22,25H,3-5,9-10,19-21H2,1-2H3.
What are the key properties of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide?
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide has a molecular weight of 568.53 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 4007072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).