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

C27H36F3N5O4 — CID 10209478

IUPACN-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(methylcarbamoylamino)-5-(trifluoromethyl)benzamide
SMILESCCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC
InChIInChI=1S/C27H36F3N5O4/c1-5-6-23(36)22(14-32-13-18-8-7-16(2)11-17(18)3)34-24(37)15-33-25(38)20-12-19(27(28,29)30)9-10-21(20)35-26(39)31-4/h7-12,22-23,32,36H,5-6,13-15H2,1-4H3,(H,33,38)(H,34,37)(H2,31,35,39)/t22-,23-/m0/s1
InChIKeyHLLTZMHIGBVYGQ-GOTSBHOMSA-N
MW551.61 g/mol
LogP3.24
Rot. Bonds12

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

N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(methylcarbamoylamino)-5-(trifluoromethyl)benzamide (PubChem CID 10209478) has the molecular formula C27H36F3N5O4 and a molecular weight of 551.61 g/mol. Its IUPAC name is N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(methylcarbamoylamino)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(methylcarbamoylamino)-5-(trifluoromethyl)benzamide
PubChem CID10209478
Molecular FormulaC27H36F3N5O4
Molecular Weight551.61 g/mol
Exact Mass551.27
IUPAC NameN-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(methylcarbamoylamino)-5-(trifluoromethyl)benzamide
SMILESCCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC
InChIInChI=1S/C27H36F3N5O4/c1-5-6-23(36)22(14-32-13-18-8-7-16(2)11-17(18)3)34-24(37)15-33-25(38)20-12-19(27(28,29)30)9-10-21(20)35-26(39)31-4/h7-12,22-23,32,36H,5-6,13-15H2,1-4H3,(H,33,38)(H,34,37)(H2,31,35,39)/t22-,23-/m0/s1
InChIKeyHLLTZMHIGBVYGQ-GOTSBHOMSA-N
XLogP3.24
TPSA131.59 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 53.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(methylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(methylcarbamoylamino)-5-(trifluoromethyl)benzamide (CID 10209478) is N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(methylcarbamoylamino)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(methylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(methylcarbamoylamino)-5-(trifluoromethyl)benzamide is CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC.
What is the InChIKey of N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(methylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The InChIKey is HLLTZMHIGBVYGQ-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H36F3N5O4/c1-5-6-23(36)22(14-32-13-18-8-7-16(2)11-17(18)3)34-24(37)15-33-25(38)20-12-19(27(28,29)30)9-10-21(20)35-26(39)31-4/h7-12,22-23,32,36H,5-6,13-15H2,1-4H3,(H,33,38)(H,34,37)(H2,31,35,39)/t22-,23-/m0/s1.
What are the key properties of N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(methylcarbamoylamino)-5-(trifluoromethyl)benzamide?
N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(methylcarbamoylamino)-5-(trifluoromethyl)benzamide has a molecular weight of 551.61 g/mol, XLogP of 3.24, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(methylcarbamoylamino)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 10209478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).