N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)oxan-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C27H36F2N2O3 — CID 10005121

IUPACN-[(2S,3R)-4-[[4-(3-tert-butylphenyl)oxan-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCOCC1
InChIInChI=1S/C27H36F2N2O3/c1-18(32)31-24(14-19-12-22(28)16-23(29)13-19)25(33)17-30-27(8-10-34-11-9-27)21-7-5-6-20(15-21)26(2,3)4/h5-7,12-13,15-16,24-25,30,33H,8-11,14,17H2,1-4H3,(H,31,32)/t24-,25+/m0/s1
InChIKeyHDMDKNWBBJEOCB-LOSJGSFVSA-N
MW474.59 g/mol
LogP3.97
Rot. Bonds8

About N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)oxan-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)oxan-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 10005121) has the molecular formula C27H36F2N2O3 and a molecular weight of 474.59 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)oxan-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[4-(3-tert-butylphenyl)oxan-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID10005121
Molecular FormulaC27H36F2N2O3
Molecular Weight474.59 g/mol
Exact Mass474.27
IUPAC NameN-[(2S,3R)-4-[[4-(3-tert-butylphenyl)oxan-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCOCC1
InChIInChI=1S/C27H36F2N2O3/c1-18(32)31-24(14-19-12-22(28)16-23(29)13-19)25(33)17-30-27(8-10-34-11-9-27)21-7-5-6-20(15-21)26(2,3)4/h5-7,12-13,15-16,24-25,30,33H,8-11,14,17H2,1-4H3,(H,31,32)/t24-,25+/m0/s1
InChIKeyHDMDKNWBBJEOCB-LOSJGSFVSA-N
XLogP3.97
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1s,2r)-3-{[1-(3-Tert-Butylphenyl)cyclohexyl]amino}-1-(3,5-Difluorobenzyl)-2-Hydroxypropyl]acetamide
CID 11754571
N-((2S,3R)-4-((R)-3-(3-tert-butylphenyl)-6-(hydroxyimino)piperidin-3-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486950
N-((2S,3R)-4-((3R,6S)-3-(3-tert-butylphenyl)-6-(hydroxyamino)piperidin-3-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486957
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-isobutylphenyl)cyclohexylamino)butan-2-yl)acetamide
CID 10005029
N-((2S,3R)-1-(3,5-difluorophenyl)-4-(1-(3-ethylphenyl)cyclohexylamino)-3-hydroxybutan-2-yl)acetamide
CID 10366180
N-((2S,3R)-4-(4-(3-tert-butylphenyl)piperidin-4-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486942
N-((2S,3R)-4-(1-(3-tert-butylphenyl)-4-oxocyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486952
4-((2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutylamino)-4-(3-tert-butylphenyl)piperidine-1-carboxamide
CID 45486956
trans-N-((2S,3R)-4-(1-(3-tert-butylphenyl)-4-hydroxycyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486960
trans-N-((2S,3R)-4-(1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45487004
N-((2S,3R)-4-(1-(3-(1,1-difluoro-2-methylpropan-2-yl)phenyl)cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 49831178
N-((2S,3R)-4-(1-(3-((E)-but-2-en-2-yl)phenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 49862037

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)oxan-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)oxan-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 10005121) is N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)oxan-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)oxan-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)oxan-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCOCC1.
What is the InChIKey of N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)oxan-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is HDMDKNWBBJEOCB-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H36F2N2O3/c1-18(32)31-24(14-19-12-22(28)16-23(29)13-19)25(33)17-30-27(8-10-34-11-9-27)21-7-5-6-20(15-21)26(2,3)4/h5-7,12-13,15-16,24-25,30,33H,8-11,14,17H2,1-4H3,(H,31,32)/t24-,25+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)oxan-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)oxan-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 474.59 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)oxan-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 10005121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).