N-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide

C25H31F3N4O2 — CID 11213695

IUPACN-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
SMILESCCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)Cc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C25H31F3N4O2/c1-4-5-22(33)21(14-29-13-17-7-6-15(2)10-16(17)3)32-24(34)12-23-30-19-9-8-18(25(26,27)28)11-20(19)31-23/h6-11,21-22,29,33H,4-5,12-14H2,1-3H3,(H,30,31)(H,32,34)/t21-,22-/m0/s1
InChIKeyLQUVXDOAUNJAGV-VXKWHMMOSA-N
MW476.54 g/mol
LogP4.18
Rot. Bonds10

About N-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide

N-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (PubChem CID 11213695) has the molecular formula C25H31F3N4O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is N-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
PubChem CID11213695
Molecular FormulaC25H31F3N4O2
Molecular Weight476.54 g/mol
Exact Mass476.24
IUPAC NameN-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
SMILESCCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)Cc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C25H31F3N4O2/c1-4-5-22(33)21(14-29-13-17-7-6-15(2)10-16(17)3)32-24(34)12-23-30-19-9-8-18(25(26,27)28)11-20(19)31-23/h6-11,21-22,29,33H,4-5,12-14H2,1-3H3,(H,30,31)(H,32,34)/t21-,22-/m0/s1
InChIKeyLQUVXDOAUNJAGV-VXKWHMMOSA-N
XLogP4.18
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
The IUPAC name of N-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (CID 11213695) is N-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
The canonical SMILES for N-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide is CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)Cc1nc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of N-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
The InChIKey is LQUVXDOAUNJAGV-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H31F3N4O2/c1-4-5-22(33)21(14-29-13-17-7-6-15(2)10-16(17)3)32-24(34)12-23-30-19-9-8-18(25(26,27)28)11-20(19)31-23/h6-11,21-22,29,33H,4-5,12-14H2,1-3H3,(H,30,31)(H,32,34)/t21-,22-/m0/s1.
What are the key properties of N-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
N-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide has a molecular weight of 476.54 g/mol, XLogP of 4.18, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide is sourced from PubChem (CID 11213695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).