N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-methylhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C26H34F3N3O3 — CID 10141379

IUPACN-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-methylhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](O)CC(C)C)c(C)c1
InChIInChI=1S/C26H34F3N3O3/c1-16(2)10-23(33)22(14-30-13-20-9-8-17(3)11-18(20)4)32-24(34)15-31-25(35)19-6-5-7-21(12-19)26(27,28)29/h5-9,11-12,16,22-23,30,33H,10,13-15H2,1-4H3,(H,31,35)(H,32,34)/t22-,23+/m0/s1
InChIKeyLPIODVFRQMCPON-XZOQPEGZSA-N
MW493.57 g/mol
LogP3.73
Rot. Bonds11

About N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-methylhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-methylhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10141379) has the molecular formula C26H34F3N3O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-methylhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-methylhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID10141379
Molecular FormulaC26H34F3N3O3
Molecular Weight493.57 g/mol
Exact Mass493.26
IUPAC NameN-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-methylhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](O)CC(C)C)c(C)c1
InChIInChI=1S/C26H34F3N3O3/c1-16(2)10-23(33)22(14-30-13-20-9-8-17(3)11-18(20)4)32-24(34)15-31-25(35)19-6-5-7-21(12-19)26(27,28)29/h5-9,11-12,16,22-23,30,33H,10,13-15H2,1-4H3,(H,31,35)(H,32,34)/t22-,23+/m0/s1
InChIKeyLPIODVFRQMCPON-XZOQPEGZSA-N
XLogP3.73
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-methylhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-methylhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10141379) is N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-methylhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-methylhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-methylhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](O)CC(C)C)c(C)c1.
What is the InChIKey of N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-methylhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is LPIODVFRQMCPON-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H34F3N3O3/c1-16(2)10-23(33)22(14-30-13-20-9-8-17(3)11-18(20)4)32-24(34)15-31-25(35)19-6-5-7-21(12-19)26(27,28)29/h5-9,11-12,16,22-23,30,33H,10,13-15H2,1-4H3,(H,31,35)(H,32,34)/t22-,23+/m0/s1.
What are the key properties of N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-methylhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-methylhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 493.57 g/mol, XLogP of 3.73, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-methylhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10141379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).