N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]benzamide

C21H17Cl2F3N4O2 — CID 10435462

IUPACN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]benzamide
SMILESO=C(N[C@H](CO)c1cccc(Cl)c1)c1ccc(-c2nc(NCC(F)(F)F)ncc2Cl)cc1
InChIInChI=1S/C21H17Cl2F3N4O2/c22-15-3-1-2-14(8-15)17(10-31)29-19(32)13-6-4-12(5-7-13)18-16(23)9-27-20(30-18)28-11-21(24,25)26/h1-9,17,31H,10-11H2,(H,29,32)(H,27,28,30)/t17-/m1/s1
InChIKeySGIILGIRSDYVNF-QGZVFWFLSA-N
MW485.29 g/mol
LogP4.89
Rot. Bonds7

About N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]benzamide

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]benzamide (PubChem CID 10435462) has the molecular formula C21H17Cl2F3N4O2 and a molecular weight of 485.29 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]benzamide
PubChem CID10435462
Molecular FormulaC21H17Cl2F3N4O2
Molecular Weight485.29 g/mol
Exact Mass484.07
IUPAC NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]benzamide
SMILESO=C(N[C@H](CO)c1cccc(Cl)c1)c1ccc(-c2nc(NCC(F)(F)F)ncc2Cl)cc1
InChIInChI=1S/C21H17Cl2F3N4O2/c22-15-3-1-2-14(8-15)17(10-31)29-19(32)13-6-4-12(5-7-13)18-16(23)9-27-20(30-18)28-11-21(24,25)26/h1-9,17,31H,10-11H2,(H,29,32)(H,27,28,30)/t17-/m1/s1
InChIKeySGIILGIRSDYVNF-QGZVFWFLSA-N
XLogP4.89
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.29
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]benzamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]benzamide (CID 10435462) is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]benzamide is O=C(N[C@H](CO)c1cccc(Cl)c1)c1ccc(-c2nc(NCC(F)(F)F)ncc2Cl)cc1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]benzamide?
The InChIKey is SGIILGIRSDYVNF-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H17Cl2F3N4O2/c22-15-3-1-2-14(8-15)17(10-31)29-19(32)13-6-4-12(5-7-13)18-16(23)9-27-20(30-18)28-11-21(24,25)26/h1-9,17,31H,10-11H2,(H,29,32)(H,27,28,30)/t17-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]benzamide?
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]benzamide has a molecular weight of 485.29 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 10435462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).