N-[(3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-4-pyridinyl]methylamino]-3-hydroxybutan-2-yl]acetamide

C23H31F2N3O2 — CID 70884092

IUPACN-[(3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-4-pyridinyl]methylamino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)[C@H](O)CNCc1ccnc(CC(C)(C)C)c1
InChIInChI=1S/C23H31F2N3O2/c1-15(29)28-21(10-17-7-18(24)11-19(25)8-17)22(30)14-26-13-16-5-6-27-20(9-16)12-23(2,3)4/h5-9,11,21-22,26,30H,10,12-14H2,1-4H3,(H,28,29)/t21?,22-/m1/s1
InChIKeyREGRGNCOBSELQS-FOIFJWKZSA-N
MW419.52 g/mol
LogP3.15
Rot. Bonds9

About N-[(3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-4-pyridinyl]methylamino]-3-hydroxybutan-2-yl]acetamide

N-[(3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-4-pyridinyl]methylamino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 70884092) has the molecular formula C23H31F2N3O2 and a molecular weight of 419.52 g/mol. Its IUPAC name is N-[(3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-4-pyridinyl]methylamino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-4-pyridinyl]methylamino]-3-hydroxybutan-2-yl]acetamide
PubChem CID70884092
Molecular FormulaC23H31F2N3O2
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC NameN-[(3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-4-pyridinyl]methylamino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)[C@H](O)CNCc1ccnc(CC(C)(C)C)c1
InChIInChI=1S/C23H31F2N3O2/c1-15(29)28-21(10-17-7-18(24)11-19(25)8-17)22(30)14-26-13-16-5-6-27-20(9-16)12-23(2,3)4/h5-9,11,21-22,26,30H,10,12-14H2,1-4H3,(H,28,29)/t21?,22-/m1/s1
InChIKeyREGRGNCOBSELQS-FOIFJWKZSA-N
XLogP3.15
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-2-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 70884068
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662262
N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-pyrrol-1-ylphenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
CID 11684462
N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
CID 11620528
N-[4-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 75967879
[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746
tert-butyl N-[(2S,3R)-4-[(3,4-dibromophenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 58909285
N-[(2S)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 143116996
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662289
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide
CID 21086970
N-[(2S,3R)-4-[(5-bromo-2-phenylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58909328
1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802768

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-4-pyridinyl]methylamino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-4-pyridinyl]methylamino]-3-hydroxybutan-2-yl]acetamide (CID 70884092) is N-[(3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-4-pyridinyl]methylamino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-4-pyridinyl]methylamino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-4-pyridinyl]methylamino]-3-hydroxybutan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)[C@H](O)CNCc1ccnc(CC(C)(C)C)c1.
What is the InChIKey of N-[(3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-4-pyridinyl]methylamino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is REGRGNCOBSELQS-FOIFJWKZSA-N. The full InChI is InChI=1S/C23H31F2N3O2/c1-15(29)28-21(10-17-7-18(24)11-19(25)8-17)22(30)14-26-13-16-5-6-27-20(9-16)12-23(2,3)4/h5-9,11,21-22,26,30H,10,12-14H2,1-4H3,(H,28,29)/t21?,22-/m1/s1.
What are the key properties of N-[(3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-4-pyridinyl]methylamino]-3-hydroxybutan-2-yl]acetamide?
N-[(3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-4-pyridinyl]methylamino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 419.52 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-4-pyridinyl]methylamino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 70884092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).