N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[propyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide

C30H35BrF3N3O3S — CID 4552238

IUPACN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[propyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
SMILESCCCN(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H35BrF3N3O3S/c1-2-17-36(41(39,40)28-12-6-8-24(19-28)30(32,33)34)22-29(38)37(26-9-4-3-5-10-26)21-27-11-7-18-35(27)20-23-13-15-25(31)16-14-23/h6-8,11-16,18-19,26H,2-5,9-10,17,20-22H2,1H3
InChIKeyRBSRFSDPGCLJBX-UHFFFAOYSA-N
MW654.59 g/mol
LogP7.08
Rot. Bonds11

About N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[propyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[propyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide (PubChem CID 4552238) has the molecular formula C30H35BrF3N3O3S and a molecular weight of 654.59 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[propyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[propyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
PubChem CID4552238
Molecular FormulaC30H35BrF3N3O3S
Molecular Weight654.59 g/mol
Exact Mass653.15
IUPAC NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[propyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
SMILESCCCN(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H35BrF3N3O3S/c1-2-17-36(41(39,40)28-12-6-8-24(19-28)30(32,33)34)22-29(38)37(26-9-4-3-5-10-26)21-27-11-7-18-35(27)20-23-13-15-25(31)16-14-23/h6-8,11-16,18-19,26H,2-5,9-10,17,20-22H2,1H3
InChIKeyRBSRFSDPGCLJBX-UHFFFAOYSA-N
XLogP7.08
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.59
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[propyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[propyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide (CID 4552238) is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[propyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[propyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[propyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide is CCCN(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[propyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
The InChIKey is RBSRFSDPGCLJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrF3N3O3S/c1-2-17-36(41(39,40)28-12-6-8-24(19-28)30(32,33)34)22-29(38)37(26-9-4-3-5-10-26)21-27-11-7-18-35(27)20-23-13-15-25(31)16-14-23/h6-8,11-16,18-19,26H,2-5,9-10,17,20-22H2,1H3.
What are the key properties of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[propyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[propyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide has a molecular weight of 654.59 g/mol, XLogP of 7.08, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[propyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide is sourced from PubChem (CID 4552238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).