5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide

C29H22ClF3N6O3 — CID 90644813

IUPAC5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
SMILESC=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)ccc3C)cn2)c1
InChIInChI=1S/C29H22ClF3N6O3/c1-3-25(40)36-18-5-4-6-19(12-18)39-28-34-14-21(15-35-28)38-27(42)22-13-20(9-7-16(22)2)37-26(41)17-8-10-24(30)23(11-17)29(31,32)33/h3-15H,1H2,2H3,(H,36,40)(H,37,41)(H,38,42)(H,34,35,39)
InChIKeyUNBBSHJDTHZOOO-UHFFFAOYSA-N
MW594.98 g/mol
LogP6.83
Rot. Bonds8

About 5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide

5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide (PubChem CID 90644813) has the molecular formula C29H22ClF3N6O3 and a molecular weight of 594.98 g/mol. Its IUPAC name is 5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
PubChem CID90644813
Molecular FormulaC29H22ClF3N6O3
Molecular Weight594.98 g/mol
Exact Mass594.14
IUPAC Name5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
SMILESC=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)ccc3C)cn2)c1
InChIInChI=1S/C29H22ClF3N6O3/c1-3-25(40)36-18-5-4-6-19(12-18)39-28-34-14-21(15-35-28)38-27(42)22-13-20(9-7-16(22)2)37-26(41)17-8-10-24(30)23(11-17)29(31,32)33/h3-15H,1H2,2H3,(H,36,40)(H,37,41)(H,38,42)(H,34,35,39)
InChIKeyUNBBSHJDTHZOOO-UHFFFAOYSA-N
XLogP6.83
TPSA125.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.98
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 16116847
CID 16116847
CID 16118191
CID 16118191
CID 16118193
CID 16118193
CID 16118737
CID 16118737
CID 24823586
CID 24823586
CID 24823590
CID 24823590
CID 71556703
CID 71556703
CID 15950748
CID 15950748
CID 16116849
CID 16116849
CID 16118603
CID 16118603
CID 16118605
CID 16118605
CID 16118609
CID 16118609

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide?
The IUPAC name of 5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide (CID 90644813) is 5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide?
The canonical SMILES for 5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide is C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)ccc3C)cn2)c1.
What is the InChIKey of 5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide?
The InChIKey is UNBBSHJDTHZOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF3N6O3/c1-3-25(40)36-18-5-4-6-19(12-18)39-28-34-14-21(15-35-28)38-27(42)22-13-20(9-7-16(22)2)37-26(41)17-8-10-24(30)23(11-17)29(31,32)33/h3-15H,1H2,2H3,(H,36,40)(H,37,41)(H,38,42)(H,34,35,39).
What are the key properties of 5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide?
5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide has a molecular weight of 594.98 g/mol, XLogP of 6.83, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 90644813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).