4-[(4-bromophenyl)carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide

C59H46BrF3N12O4S2 — CID 87845888

IUPAC4-[(4-bromophenyl)carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
SMILESCc1ccc(NC(=O)c2ccc(NC(=O)Nc3ccc(Br)cc3)cc2)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C30H23F3N6O2S.C29H23BrN6O2S/c1-18-4-9-24(15-25(18)38-29-39-26(17-42-29)20-3-2-14-34-16-20)35-27(40)19-5-10-22(11-6-19)36-28(41)37-23-12-7-21(8-13-23)30(31,32)33;1-18-4-9-24(15-25(18)35-29-36-26(17-39-29)20-3-2-14-31-16-20)32-27(37)19-5-10-22(11-6-19)33-28(38)34-23-12-7-21(30)8-13-23/h2-17H,1H3,(H,35,40)(H,38,39)(H2,36,37,41);2-17H,1H3,(H,32,37)(H,35,36)(H2,33,34,38)
InChIKeyLMXZNBDHFRJYMJ-UHFFFAOYSA-N
MW1188.13 g/mol
LogP16.09
Rot. Bonds14

About 4-[(4-bromophenyl)carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide

4-[(4-bromophenyl)carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide (PubChem CID 87845888) has the molecular formula C59H46BrF3N12O4S2 and a molecular weight of 1188.13 g/mol. Its IUPAC name is 4-[(4-bromophenyl)carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound Name4-[(4-bromophenyl)carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
PubChem CID87845888
Molecular FormulaC59H46BrF3N12O4S2
Molecular Weight1188.13 g/mol
Exact Mass1186.23
IUPAC Name4-[(4-bromophenyl)carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
SMILESCc1ccc(NC(=O)c2ccc(NC(=O)Nc3ccc(Br)cc3)cc2)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C30H23F3N6O2S.C29H23BrN6O2S/c1-18-4-9-24(15-25(18)38-29-39-26(17-42-29)20-3-2-14-34-16-20)35-27(40)19-5-10-22(11-6-19)36-28(41)37-23-12-7-21(8-13-23)30(31,32)33;1-18-4-9-24(15-25(18)35-29-36-26(17-39-29)20-3-2-14-31-16-20)32-27(37)19-5-10-22(11-6-19)33-28(38)34-23-12-7-21(30)8-13-23/h2-17H,1H3,(H,35,40)(H,38,39)(H2,36,37,41);2-17H,1H3,(H,32,37)(H,35,36)(H2,33,34,38)
InChIKeyLMXZNBDHFRJYMJ-UHFFFAOYSA-N
XLogP16.09
TPSA216.08 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001188.13
LogP ≤ 516.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 4-[(4-bromophenyl)carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The IUPAC name of 4-[(4-bromophenyl)carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide (CID 87845888) is 4-[(4-bromophenyl)carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide.
What is the SMILES notation for 4-[(4-bromophenyl)carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The canonical SMILES for 4-[(4-bromophenyl)carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide is Cc1ccc(NC(=O)c2ccc(NC(=O)Nc3ccc(Br)cc3)cc2)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of 4-[(4-bromophenyl)carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The InChIKey is LMXZNBDHFRJYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N6O2S.C29H23BrN6O2S/c1-18-4-9-24(15-25(18)38-29-39-26(17-42-29)20-3-2-14-34-16-20)35-27(40)19-5-10-22(11-6-19)36-28(41)37-23-12-7-21(8-13-23)30(31,32)33;1-18-4-9-24(15-25(18)35-29-36-26(17-39-29)20-3-2-14-31-16-20)32-27(37)19-5-10-22(11-6-19)33-28(38)34-23-12-7-21(30)8-13-23/h2-17H,1H3,(H,35,40)(H,38,39)(H2,36,37,41);2-17H,1H3,(H,32,37)(H,35,36)(H2,33,34,38).
What are the key properties of 4-[(4-bromophenyl)carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
4-[(4-bromophenyl)carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide has a molecular weight of 1188.13 g/mol, XLogP of 16.09, 14 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 87845888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).