3-[[butyl(methyl)amino]methyl]-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-methylbenzamide

C34H45F2N3O2 — CID 21084915

IUPAC3-[[butyl(methyl)amino]methyl]-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-methylbenzamide
SMILESCCCCN(C)Cc1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNCc2cccc(C(C)C)c2)c1
InChIInChI=1S/C34H45F2N3O2/c1-6-7-11-39(5)22-27-12-24(4)13-29(15-27)34(41)38-32(18-26-16-30(35)19-31(36)17-26)33(40)21-37-20-25-9-8-10-28(14-25)23(2)3/h8-10,12-17,19,23,32-33,37,40H,6-7,11,18,20-22H2,1-5H3,(H,38,41)
InChIKeyIHTFOPBKWNCTTR-UHFFFAOYSA-N
MW565.75 g/mol
LogP6.12
Rot. Bonds15

About 3-[[butyl(methyl)amino]methyl]-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-methylbenzamide

3-[[butyl(methyl)amino]methyl]-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-methylbenzamide (PubChem CID 21084915) has the molecular formula C34H45F2N3O2 and a molecular weight of 565.75 g/mol. Its IUPAC name is 3-[[butyl(methyl)amino]methyl]-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-methylbenzamide.

Molecular Properties

Compound Name3-[[butyl(methyl)amino]methyl]-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-methylbenzamide
PubChem CID21084915
Molecular FormulaC34H45F2N3O2
Molecular Weight565.75 g/mol
Exact Mass565.35
IUPAC Name3-[[butyl(methyl)amino]methyl]-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-methylbenzamide
SMILESCCCCN(C)Cc1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNCc2cccc(C(C)C)c2)c1
InChIInChI=1S/C34H45F2N3O2/c1-6-7-11-39(5)22-27-12-24(4)13-29(15-27)34(41)38-32(18-26-16-30(35)19-31(36)17-26)33(40)21-37-20-25-9-8-10-28(14-25)23(2)3/h8-10,12-17,19,23,32-33,37,40H,6-7,11,18,20-22H2,1-5H3,(H,38,41)
InChIKeyIHTFOPBKWNCTTR-UHFFFAOYSA-N
XLogP6.12
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.75
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[2-methoxyethyl(methyl)amino]methyl]-5-methylbenzamide;hydrochloride
CID 21086680
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[2-methoxyethyl(methyl)amino]methyl]-5-methylbenzamide;dihydrochloride
CID 68610692
3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride
CID 68609841
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
3-[2-[benzyl(methyl)amino]ethyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methylbenzamide
CID 162152677
3-[[butyl(methyl)amino]methyl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-5-methylbenzamide;hydrochloride
CID 57487560
1-N-butyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzene-1,3-dicarboxamide
CID 69414664
3-[[butyl(methyl)amino]methyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-phenylcyclopropyl)amino]butan-2-yl]-5-methylbenzamide;hydrochloride
CID 21085738
1-N-[(2S,3R)-4-[(3-carbamoylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68837118
1-N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209484
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69413509
1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68832438

Frequently Asked Questions

What is the IUPAC name of 3-[[butyl(methyl)amino]methyl]-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-methylbenzamide?
The IUPAC name of 3-[[butyl(methyl)amino]methyl]-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-methylbenzamide (CID 21084915) is 3-[[butyl(methyl)amino]methyl]-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-methylbenzamide.
What is the SMILES notation for 3-[[butyl(methyl)amino]methyl]-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-methylbenzamide?
The canonical SMILES for 3-[[butyl(methyl)amino]methyl]-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-methylbenzamide is CCCCN(C)Cc1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNCc2cccc(C(C)C)c2)c1.
What is the InChIKey of 3-[[butyl(methyl)amino]methyl]-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-methylbenzamide?
The InChIKey is IHTFOPBKWNCTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F2N3O2/c1-6-7-11-39(5)22-27-12-24(4)13-29(15-27)34(41)38-32(18-26-16-30(35)19-31(36)17-26)33(40)21-37-20-25-9-8-10-28(14-25)23(2)3/h8-10,12-17,19,23,32-33,37,40H,6-7,11,18,20-22H2,1-5H3,(H,38,41).
What are the key properties of 3-[[butyl(methyl)amino]methyl]-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-methylbenzamide?
3-[[butyl(methyl)amino]methyl]-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-methylbenzamide has a molecular weight of 565.75 g/mol, XLogP of 6.12, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butyl(methyl)amino]methyl]-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-methylbenzamide is sourced from PubChem (CID 21084915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).