N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide

C32H29ClF3N5O3 — CID 123427432

IUPACN-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Cl)c(C(=O)Cc2cnc(Nc3cccc(OCCN4CCCC4)c3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H29ClF3N5O3/c33-28-10-9-25(39-30(43)22-5-3-6-23(16-22)32(34,35)36)18-27(28)29(42)15-21-19-37-31(38-20-21)40-24-7-4-8-26(17-24)44-14-13-41-11-1-2-12-41/h3-10,16-20H,1-2,11-15H2,(H,39,43)(H,37,38,40)
InChIKeyVEADMNYEVVINCX-UHFFFAOYSA-N
MW624.06 g/mol
LogP7.04
Rot. Bonds11

About N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 123427432) has the molecular formula C32H29ClF3N5O3 and a molecular weight of 624.06 g/mol. Its IUPAC name is N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID123427432
Molecular FormulaC32H29ClF3N5O3
Molecular Weight624.06 g/mol
Exact Mass623.19
IUPAC NameN-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Cl)c(C(=O)Cc2cnc(Nc3cccc(OCCN4CCCC4)c3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H29ClF3N5O3/c33-28-10-9-25(39-30(43)22-5-3-6-23(16-22)32(34,35)36)18-27(28)29(42)15-21-19-37-31(38-20-21)40-24-7-4-8-26(17-24)44-14-13-41-11-1-2-12-41/h3-10,16-20H,1-2,11-15H2,(H,39,43)(H,37,38,40)
InChIKeyVEADMNYEVVINCX-UHFFFAOYSA-N
XLogP7.04
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.06
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2,6-dichlorophenyl)-2-({3-[2-(diethylamino)ethoxy]phenyl}amino)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327908
N-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 77108322
1-[3-[[2-[3-[2-(Dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
CID 59174332
6-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]-8-[[(2R)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 172469261
(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide
CID 11598324
2-Chloro-N-[2-[[4-[2-(pyrrolidin-1-yl)ethoxy]phenyl]amino]pyrimidin-5-yl]-5-(3-trifluoromethylbenzoylamino)benzamide
CID 11635875
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]oxyphenyl]propanamide
CID 11706749
4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 23649381
4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 23649382
[4-[[5-[[2-Chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate
CID 24957407
2-chloro-5-[(3-fluorobenzoyl)amino]-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide
CID 24958899
2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 24958901

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide (CID 123427432) is N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1ccc(Cl)c(C(=O)Cc2cnc(Nc3cccc(OCCN4CCCC4)c3)nc2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VEADMNYEVVINCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N5O3/c33-28-10-9-25(39-30(43)22-5-3-6-23(16-22)32(34,35)36)18-27(28)29(42)15-21-19-37-31(38-20-21)40-24-7-4-8-26(17-24)44-14-13-41-11-1-2-12-41/h3-10,16-20H,1-2,11-15H2,(H,39,43)(H,37,38,40).
What are the key properties of N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 624.06 g/mol, XLogP of 7.04, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 123427432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).