N-[2-[[(2S,3S)-1-[bis(cyclopropylmethyl)amino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide

C28H42F3N5O4 — CID 66767923

About N-[2-[[(2S,3S)-1-[bis(cyclopropylmethyl)amino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide

N-[2-[[(2S,3S)-1-[bis(cyclopropylmethyl)amino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide (PubChem CID 66767923) has the molecular formula C28H42F3N5O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is N-[2-[[(2S,3S)-1-[bis(cyclopropylmethyl)amino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(2S,3S)-1-[bis(cyclopropylmethyl)amino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
• PubChem CID: 66767923
• Molecular Formula: C28H42F3N5O4
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.32
• IUPAC Name: N-[2-[[(2S,3S)-1-[bis(cyclopropylmethyl)amino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
• SMILES: CCC[C@H](O)[C@H](CN(CC1CC1)CC1CC1)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C
• InChI: InChI=1S/C28H42F3N5O4/c1-4-5-24(37)23(16-36(14-18-6-7-18)15-19-8-9-19)34-25(38)13-32-26(39)21-12-20(28(29,30)31)10-11-22(21)35-27(40)33-17(2)3/h10-12,17-19,23-24,37H,4-9,13-16H2,1-3H3,(H,32,39)(H,34,38)(H2,33,35,40)/t23-,24-/m0/s1
• InChIKey: FOVBNCAPNNEELN-ZEQRLZLVSA-N
• XLogP: 3.73
• TPSA: 122.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,3S)-1-[bis(cyclopropylmethyl)amino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(2S,3S)-1-[bis(cyclopropylmethyl)amino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide (CID 66767923) is N-[2-[[(2S,3S)-1-[bis(cyclopropylmethyl)amino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(2S,3S)-1-[bis(cyclopropylmethyl)amino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(2S,3S)-1-[bis(cyclopropylmethyl)amino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide is CCC[C@H](O)[C@H](CN(CC1CC1)CC1CC1)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C.

What is the InChIKey of N-[2-[[(2S,3S)-1-[bis(cyclopropylmethyl)amino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?

The InChIKey is FOVBNCAPNNEELN-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H42F3N5O4/c1-4-5-24(37)23(16-36(14-18-6-7-18)15-19-8-9-19)34-25(38)13-32-26(39)21-12-20(28(29,30)31)10-11-22(21)35-27(40)33-17(2)3/h10-12,17-19,23-24,37H,4-9,13-16H2,1-3H3,(H,32,39)(H,34,38)(H2,33,35,40)/t23-,24-/m0/s1.

What are the key properties of N-[2-[[(2S,3S)-1-[bis(cyclopropylmethyl)amino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?

N-[2-[[(2S,3S)-1-[bis(cyclopropylmethyl)amino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide has a molecular weight of 569.67 g/mol, XLogP of 3.73, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S,3S)-1-[bis(cyclopropylmethyl)amino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 66767923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).