N-[2-[[(2S,3S)-1-(cyclohexylmethylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C23H34F3N3O3 — CID 11590644

IUPACN-[2-[[(2S,3S)-1-(cyclohexylmethylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCC[C@H](O)[C@H](CNCC1CCCCC1)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H34F3N3O3/c1-2-7-20(30)19(14-27-13-16-8-4-3-5-9-16)29-21(31)15-28-22(32)17-10-6-11-18(12-17)23(24,25)26/h6,10-12,16,19-20,27,30H,2-5,7-9,13-15H2,1H3,(H,28,32)(H,29,31)/t19-,20-/m0/s1
InChIKeyNVSUNJAFPMYRFB-PMACEKPBSA-N
MW457.54 g/mol
LogP3.25
Rot. Bonds11

About N-[2-[[(2S,3S)-1-(cyclohexylmethylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(2S,3S)-1-(cyclohexylmethylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 11590644) has the molecular formula C23H34F3N3O3 and a molecular weight of 457.54 g/mol. Its IUPAC name is N-[2-[[(2S,3S)-1-(cyclohexylmethylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2S,3S)-1-(cyclohexylmethylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID11590644
Molecular FormulaC23H34F3N3O3
Molecular Weight457.54 g/mol
Exact Mass457.26
IUPAC NameN-[2-[[(2S,3S)-1-(cyclohexylmethylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCC[C@H](O)[C@H](CNCC1CCCCC1)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H34F3N3O3/c1-2-7-20(30)19(14-27-13-16-8-4-3-5-9-16)29-21(31)15-28-22(32)17-10-6-11-18(12-17)23(24,25)26/h6,10-12,16,19-20,27,30H,2-5,7-9,13-15H2,1H3,(H,28,32)(H,29,31)/t19-,20-/m0/s1
InChIKeyNVSUNJAFPMYRFB-PMACEKPBSA-N
XLogP3.25
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,3S)-1-(cyclohexylmethylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(2S,3S)-1-(cyclohexylmethylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 11590644) is N-[2-[[(2S,3S)-1-(cyclohexylmethylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(2S,3S)-1-(cyclohexylmethylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(2S,3S)-1-(cyclohexylmethylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCC[C@H](O)[C@H](CNCC1CCCCC1)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[[(2S,3S)-1-(cyclohexylmethylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NVSUNJAFPMYRFB-PMACEKPBSA-N. The full InChI is InChI=1S/C23H34F3N3O3/c1-2-7-20(30)19(14-27-13-16-8-4-3-5-9-16)29-21(31)15-28-22(32)17-10-6-11-18(12-17)23(24,25)26/h6,10-12,16,19-20,27,30H,2-5,7-9,13-15H2,1H3,(H,28,32)(H,29,31)/t19-,20-/m0/s1.
What are the key properties of N-[2-[[(2S,3S)-1-(cyclohexylmethylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(2S,3S)-1-(cyclohexylmethylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 457.54 g/mol, XLogP of 3.25, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S,3S)-1-(cyclohexylmethylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11590644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).