N-[(2S,3R)-4-[[(1S)-7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C26H34F2N2O2 — CID 73350655

IUPACN-[(2S,3R)-4-[[(1S)-7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCCCCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CCC2
InChIInChI=1S/C26H34F2N2O2/c1-3-4-6-18-9-10-20-7-5-8-24(23(20)13-18)29-16-26(32)25(30-17(2)31)14-19-11-21(27)15-22(28)12-19/h9-13,15,24-26,29,32H,3-8,14,16H2,1-2H3,(H,30,31)/t24-,25-,26+/m0/s1
InChIKeyYQVNVNMGLLGOAI-KKUQBAQOSA-N
MW444.57 g/mol
LogP4.38
Rot. Bonds10

About N-[(2S,3R)-4-[[(1S)-7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-4-[[(1S)-7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 73350655) has the molecular formula C26H34F2N2O2 and a molecular weight of 444.57 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(1S)-7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[(1S)-7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID73350655
Molecular FormulaC26H34F2N2O2
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC NameN-[(2S,3R)-4-[[(1S)-7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCCCCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CCC2
InChIInChI=1S/C26H34F2N2O2/c1-3-4-6-18-9-10-20-7-5-8-24(23(20)13-18)29-16-26(32)25(30-17(2)31)14-19-11-21(27)15-22(28)12-19/h9-13,15,24-26,29,32H,3-8,14,16H2,1-2H3,(H,30,31)/t24-,25-,26+/m0/s1
InChIKeyYQVNVNMGLLGOAI-KKUQBAQOSA-N
XLogP4.38
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(1S)-7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[(1S)-7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 73350655) is N-[(2S,3R)-4-[[(1S)-7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[(1S)-7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[(1S)-7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CCCCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CCC2.
What is the InChIKey of N-[(2S,3R)-4-[[(1S)-7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is YQVNVNMGLLGOAI-KKUQBAQOSA-N. The full InChI is InChI=1S/C26H34F2N2O2/c1-3-4-6-18-9-10-20-7-5-8-24(23(20)13-18)29-16-26(32)25(30-17(2)31)14-19-11-21(27)15-22(28)12-19/h9-13,15,24-26,29,32H,3-8,14,16H2,1-2H3,(H,30,31)/t24-,25-,26+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[(1S)-7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[[(1S)-7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 444.57 g/mol, XLogP of 4.38, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[(1S)-7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 73350655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).