N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide

C22H21F3N4O — CID 46886052

IUPACN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCCN(C(=O)c1cccc(C(F)(F)F)c1)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C22H21F3N4O/c1-3-29(20(30)17-10-7-11-18(14-17)22(23,24)25)19-12-13-26-21(28-19)27-15(2)16-8-5-4-6-9-16/h4-15H,3H2,1-2H3,(H,26,27,28)/t15-/m0/s1
InChIKeyKYOBQPFVSRQWCJ-HNNXBMFYSA-N
MW414.43 g/mol
LogP5.34
Rot. Bonds6

About N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide

N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 46886052) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID46886052
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC NameN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCCN(C(=O)c1cccc(C(F)(F)F)c1)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C22H21F3N4O/c1-3-29(20(30)17-10-7-11-18(14-17)22(23,24)25)19-12-13-26-21(28-19)27-15(2)16-8-5-4-6-9-16/h4-15H,3H2,1-2H3,(H,26,27,28)/t15-/m0/s1
InChIKeyKYOBQPFVSRQWCJ-HNNXBMFYSA-N
XLogP5.34
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide (CID 46886052) is N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide is CCN(C(=O)c1cccc(C(F)(F)F)c1)c1ccnc(N[C@@H](C)c2ccccc2)n1.
What is the InChIKey of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is KYOBQPFVSRQWCJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21F3N4O/c1-3-29(20(30)17-10-7-11-18(14-17)22(23,24)25)19-12-13-26-21(28-19)27-15(2)16-8-5-4-6-9-16/h4-15H,3H2,1-2H3,(H,26,27,28)/t15-/m0/s1.
What are the key properties of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide?
N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 414.43 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46886052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).