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

C30H23F3N6O2S — CID 10371151

IUPACN-[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(C(F)(F)F)cc3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C30H23F3N6O2S/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/h2-17H,1H3,(H,35,40)(H,38,39)(H2,36,37,41)
InChIKeyRATFTZXNYNJHSB-UHFFFAOYSA-N
MW588.62 g/mol
LogP8.17
Rot. Bonds7

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

N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide (PubChem CID 10371151) has the molecular formula C30H23F3N6O2S and a molecular weight of 588.62 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
PubChem CID10371151
Molecular FormulaC30H23F3N6O2S
Molecular Weight588.62 g/mol
Exact Mass588.16
IUPAC NameN-[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(C(F)(F)F)cc3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C30H23F3N6O2S/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/h2-17H,1H3,(H,35,40)(H,38,39)(H2,36,37,41)
InChIKeyRATFTZXNYNJHSB-UHFFFAOYSA-N
XLogP8.17
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.62
LogP ≤ 58.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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 N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide (CID 10371151) is 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 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 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(C(F)(F)F)cc3)cc2)cc1Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The InChIKey is RATFTZXNYNJHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N6O2S/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/h2-17H,1H3,(H,35,40)(H,38,39)(H2,36,37,41).
What are the key properties of N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]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 588.62 g/mol, XLogP of 8.17, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 10371151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).