N-[4-(3,5-difluorophenyl)-3-[[7-ethyl-5-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-hydroxybutyl]acetamide

C30H35F2N3O2 — CID 90845108

IUPACN-[4-(3,5-difluorophenyl)-3-[[7-ethyl-5-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-hydroxybutyl]acetamide
SMILESCCc1cc(-c2ccc(C)cn2)c2c(c1)C(NC(Cc1cc(F)cc(F)c1)C(O)CNC(C)=O)CCC2
InChIInChI=1S/C30H35F2N3O2/c1-4-20-12-25(27-9-8-18(2)16-34-27)24-6-5-7-28(26(24)13-20)35-29(30(37)17-33-19(3)36)14-21-10-22(31)15-23(32)11-21/h8-13,15-16,28-30,35,37H,4-7,14,17H2,1-3H3,(H,33,36)
InChIKeyLGYMUYLWASYOPY-UHFFFAOYSA-N
MW507.63 g/mol
LogP4.97
Rot. Bonds9

About N-[4-(3,5-difluorophenyl)-3-[[7-ethyl-5-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-hydroxybutyl]acetamide

N-[4-(3,5-difluorophenyl)-3-[[7-ethyl-5-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-hydroxybutyl]acetamide (PubChem CID 90845108) has the molecular formula C30H35F2N3O2 and a molecular weight of 507.63 g/mol. Its IUPAC name is N-[4-(3,5-difluorophenyl)-3-[[7-ethyl-5-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-hydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-(3,5-difluorophenyl)-3-[[7-ethyl-5-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-hydroxybutyl]acetamide
PubChem CID90845108
Molecular FormulaC30H35F2N3O2
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC NameN-[4-(3,5-difluorophenyl)-3-[[7-ethyl-5-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-hydroxybutyl]acetamide
SMILESCCc1cc(-c2ccc(C)cn2)c2c(c1)C(NC(Cc1cc(F)cc(F)c1)C(O)CNC(C)=O)CCC2
InChIInChI=1S/C30H35F2N3O2/c1-4-20-12-25(27-9-8-18(2)16-34-27)24-6-5-7-28(26(24)13-20)35-29(30(37)17-33-19(3)36)14-21-10-22(31)15-23(32)11-21/h8-13,15-16,28-30,35,37H,4-7,14,17H2,1-3H3,(H,33,36)
InChIKeyLGYMUYLWASYOPY-UHFFFAOYSA-N
XLogP4.97
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,5-difluorophenyl)-4-[[7-ethyl-5-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 11677832
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]-3-hydroxybutan-2-yl]acetamide
CID 58909387
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(5R)-3-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68538482
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide
CID 87488010
N-[1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide
CID 91448530
N-[4-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1-(3-fluoro-5-hydroxyphenyl)-3-hydroxybutan-2-yl]acetamide
CID 11546117
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]pyrazine-2-carboxamide
CID 69298752
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2,2-difluoroacetamide;hydrochloride
CID 68539118
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2-fluoroacetamide
CID 58909475
N-[4-[(7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11503190
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 68536936
3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-ol
CID 59599247

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-difluorophenyl)-3-[[7-ethyl-5-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-hydroxybutyl]acetamide?
The IUPAC name of N-[4-(3,5-difluorophenyl)-3-[[7-ethyl-5-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-hydroxybutyl]acetamide (CID 90845108) is N-[4-(3,5-difluorophenyl)-3-[[7-ethyl-5-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-hydroxybutyl]acetamide.
What is the SMILES notation for N-[4-(3,5-difluorophenyl)-3-[[7-ethyl-5-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-hydroxybutyl]acetamide?
The canonical SMILES for N-[4-(3,5-difluorophenyl)-3-[[7-ethyl-5-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-hydroxybutyl]acetamide is CCc1cc(-c2ccc(C)cn2)c2c(c1)C(NC(Cc1cc(F)cc(F)c1)C(O)CNC(C)=O)CCC2.
What is the InChIKey of N-[4-(3,5-difluorophenyl)-3-[[7-ethyl-5-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-hydroxybutyl]acetamide?
The InChIKey is LGYMUYLWASYOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N3O2/c1-4-20-12-25(27-9-8-18(2)16-34-27)24-6-5-7-28(26(24)13-20)35-29(30(37)17-33-19(3)36)14-21-10-22(31)15-23(32)11-21/h8-13,15-16,28-30,35,37H,4-7,14,17H2,1-3H3,(H,33,36).
What are the key properties of N-[4-(3,5-difluorophenyl)-3-[[7-ethyl-5-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-hydroxybutyl]acetamide?
N-[4-(3,5-difluorophenyl)-3-[[7-ethyl-5-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-hydroxybutyl]acetamide has a molecular weight of 507.63 g/mol, XLogP of 4.97, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-difluorophenyl)-3-[[7-ethyl-5-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-hydroxybutyl]acetamide is sourced from PubChem (CID 90845108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).