N-[4-[(4-bromophenyl)carbamoyl]-3-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-2,6-dichloro-4-[(2-methylprop-2-enoylamino)methyl]benzamide

C31H28BrCl2F3N4O3 — CID 88896957

IUPACN-[4-[(4-bromophenyl)carbamoyl]-3-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-2,6-dichloro-4-[(2-methylprop-2-enoylamino)methyl]benzamide
SMILESC=C(C)C(=O)NCc1cc(Cl)c(C(=O)Nc2ccc(C(=O)Nc3ccc(Br)cc3)c(N3CCC(C(F)(F)F)CC3)c2)c(Cl)c1
InChIInChI=1S/C31H28BrCl2F3N4O3/c1-17(2)28(42)38-16-18-13-24(33)27(25(34)14-18)30(44)40-22-7-8-23(29(43)39-21-5-3-20(32)4-6-21)26(15-22)41-11-9-19(10-12-41)31(35,36)37/h3-8,13-15,19H,1,9-12,16H2,2H3,(H,38,42)(H,39,43)(H,40,44)
InChIKeyRLGMXJLQTZVVAW-UHFFFAOYSA-N
MW712.39 g/mol
LogP8.23
Rot. Bonds8

About N-[4-[(4-bromophenyl)carbamoyl]-3-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-2,6-dichloro-4-[(2-methylprop-2-enoylamino)methyl]benzamide

N-[4-[(4-bromophenyl)carbamoyl]-3-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-2,6-dichloro-4-[(2-methylprop-2-enoylamino)methyl]benzamide (PubChem CID 88896957) has the molecular formula C31H28BrCl2F3N4O3 and a molecular weight of 712.39 g/mol. Its IUPAC name is N-[4-[(4-bromophenyl)carbamoyl]-3-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-2,6-dichloro-4-[(2-methylprop-2-enoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[4-[(4-bromophenyl)carbamoyl]-3-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-2,6-dichloro-4-[(2-methylprop-2-enoylamino)methyl]benzamide
PubChem CID88896957
Molecular FormulaC31H28BrCl2F3N4O3
Molecular Weight712.39 g/mol
Exact Mass710.07
IUPAC NameN-[4-[(4-bromophenyl)carbamoyl]-3-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-2,6-dichloro-4-[(2-methylprop-2-enoylamino)methyl]benzamide
SMILESC=C(C)C(=O)NCc1cc(Cl)c(C(=O)Nc2ccc(C(=O)Nc3ccc(Br)cc3)c(N3CCC(C(F)(F)F)CC3)c2)c(Cl)c1
InChIInChI=1S/C31H28BrCl2F3N4O3/c1-17(2)28(42)38-16-18-13-24(33)27(25(34)14-18)30(44)40-22-7-8-23(29(43)39-21-5-3-20(32)4-6-21)26(15-22)41-11-9-19(10-12-41)31(35,36)37/h3-8,13-15,19H,1,9-12,16H2,2H3,(H,38,42)(H,39,43)(H,40,44)
InChIKeyRLGMXJLQTZVVAW-UHFFFAOYSA-N
XLogP8.23
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.39
LogP ≤ 58.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-bromophenyl)carbamoyl]-3-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-2,6-dichloro-4-[(2-methylprop-2-enoylamino)methyl]benzamide?
The IUPAC name of N-[4-[(4-bromophenyl)carbamoyl]-3-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-2,6-dichloro-4-[(2-methylprop-2-enoylamino)methyl]benzamide (CID 88896957) is N-[4-[(4-bromophenyl)carbamoyl]-3-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-2,6-dichloro-4-[(2-methylprop-2-enoylamino)methyl]benzamide.
What is the SMILES notation for N-[4-[(4-bromophenyl)carbamoyl]-3-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-2,6-dichloro-4-[(2-methylprop-2-enoylamino)methyl]benzamide?
The canonical SMILES for N-[4-[(4-bromophenyl)carbamoyl]-3-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-2,6-dichloro-4-[(2-methylprop-2-enoylamino)methyl]benzamide is C=C(C)C(=O)NCc1cc(Cl)c(C(=O)Nc2ccc(C(=O)Nc3ccc(Br)cc3)c(N3CCC(C(F)(F)F)CC3)c2)c(Cl)c1.
What is the InChIKey of N-[4-[(4-bromophenyl)carbamoyl]-3-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-2,6-dichloro-4-[(2-methylprop-2-enoylamino)methyl]benzamide?
The InChIKey is RLGMXJLQTZVVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BrCl2F3N4O3/c1-17(2)28(42)38-16-18-13-24(33)27(25(34)14-18)30(44)40-22-7-8-23(29(43)39-21-5-3-20(32)4-6-21)26(15-22)41-11-9-19(10-12-41)31(35,36)37/h3-8,13-15,19H,1,9-12,16H2,2H3,(H,38,42)(H,39,43)(H,40,44).
What are the key properties of N-[4-[(4-bromophenyl)carbamoyl]-3-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-2,6-dichloro-4-[(2-methylprop-2-enoylamino)methyl]benzamide?
N-[4-[(4-bromophenyl)carbamoyl]-3-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-2,6-dichloro-4-[(2-methylprop-2-enoylamino)methyl]benzamide has a molecular weight of 712.39 g/mol, XLogP of 8.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-bromophenyl)carbamoyl]-3-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-2,6-dichloro-4-[(2-methylprop-2-enoylamino)methyl]benzamide is sourced from PubChem (CID 88896957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).