N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C22H26F3N3O3 — CID 10137967

IUPACN-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(CNC[C@@H](CO)NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C22H26F3N3O3/c1-14-6-7-17(15(2)8-14)10-26-11-19(13-29)28-20(30)12-27-21(31)16-4-3-5-18(9-16)22(23,24)25/h3-9,19,26,29H,10-13H2,1-2H3,(H,27,31)(H,28,30)/t19-/m0/s1
InChIKeyKNRXZXWLFHXTFX-IBGZPJMESA-N
MW437.46 g/mol
LogP2.32
Rot. Bonds9

About N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10137967) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID10137967
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC NameN-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(CNC[C@@H](CO)NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C22H26F3N3O3/c1-14-6-7-17(15(2)8-14)10-26-11-19(13-29)28-20(30)12-27-21(31)16-4-3-5-18(9-16)22(23,24)25/h3-9,19,26,29H,10-13H2,1-2H3,(H,27,31)(H,28,30)/t19-/m0/s1
InChIKeyKNRXZXWLFHXTFX-IBGZPJMESA-N
XLogP2.32
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10137967) is N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is Cc1ccc(CNC[C@@H](CO)NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KNRXZXWLFHXTFX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26F3N3O3/c1-14-6-7-17(15(2)8-14)10-26-11-19(13-29)28-20(30)12-27-21(31)16-4-3-5-18(9-16)22(23,24)25/h3-9,19,26,29H,10-13H2,1-2H3,(H,27,31)(H,28,30)/t19-/m0/s1.
What are the key properties of N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 437.46 g/mol, XLogP of 2.32, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10137967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).