(2R,3R)-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-1-(4-ethynyl-4-phenylpiperidin-1-yl)-2,3-dihydroxypropan-1-one

C24H27BrN2O3 — CID 89173810

IUPAC(2R,3R)-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-1-(4-ethynyl-4-phenylpiperidin-1-yl)-2,3-dihydroxypropan-1-one
SMILESC#CC1(c2ccccc2)CCN(C(=O)[C@H](O)[C@@H](O)N[C@@H](C)c2ccc(Br)cc2)CC1
InChIInChI=1S/C24H27BrN2O3/c1-3-24(19-7-5-4-6-8-19)13-15-27(16-14-24)23(30)21(28)22(29)26-17(2)18-9-11-20(25)12-10-18/h1,4-12,17,21-22,26,28-29H,13-16H2,2H3/t17-,21+,22+/m0/s1
InChIKeyWZOIRQSDEDCTJQ-MTNREXPMSA-N
MW471.40 g/mol
LogP2.97
Rot. Bonds6

About (2R,3R)-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-1-(4-ethynyl-4-phenylpiperidin-1-yl)-2,3-dihydroxypropan-1-one

(2R,3R)-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-1-(4-ethynyl-4-phenylpiperidin-1-yl)-2,3-dihydroxypropan-1-one (PubChem CID 89173810) has the molecular formula C24H27BrN2O3 and a molecular weight of 471.40 g/mol. Its IUPAC name is (2R,3R)-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-1-(4-ethynyl-4-phenylpiperidin-1-yl)-2,3-dihydroxypropan-1-one.

Molecular Properties

Compound Name(2R,3R)-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-1-(4-ethynyl-4-phenylpiperidin-1-yl)-2,3-dihydroxypropan-1-one
PubChem CID89173810
Molecular FormulaC24H27BrN2O3
Molecular Weight471.40 g/mol
Exact Mass470.12
IUPAC Name(2R,3R)-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-1-(4-ethynyl-4-phenylpiperidin-1-yl)-2,3-dihydroxypropan-1-one
SMILESC#CC1(c2ccccc2)CCN(C(=O)[C@H](O)[C@@H](O)N[C@@H](C)c2ccc(Br)cc2)CC1
InChIInChI=1S/C24H27BrN2O3/c1-3-24(19-7-5-4-6-8-19)13-15-27(16-14-24)23(30)21(28)22(29)26-17(2)18-9-11-20(25)12-10-18/h1,4-12,17,21-22,26,28-29H,13-16H2,2H3/t17-,21+,22+/m0/s1
InChIKeyWZOIRQSDEDCTJQ-MTNREXPMSA-N
XLogP2.97
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.40
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-N-[1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide
CID 23585703
(2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-oxobutanamide
CID 57728277
(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(2,8-diazaspiro[4.5]decan-2-yl)-2,3-dihydroxy-4-oxobutanamide
CID 57728278
(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dihydroxy-N'-methyl-N'-(2-phenylethyl)butanediamide
CID 57728293
1-[(2R,3R)-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2,3-dihydroxypropanoyl]-4-phenylpiperidine-4-carbonitrile
CID 57728294
(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(2,9-diazaspiro[5.5]undecan-9-yl)-2,3-dihydroxy-4-oxobutanamide
CID 57728297
(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 57728344
(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dihydroxy-N'-methyl-N'-(1-methylpiperidin-4-yl)butanediamide
CID 57728386
(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide
CID 57728405
(2R,3R)-4-(4-benzhydrylpiperazin-1-yl)-N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-oxobutanamide
CID 57728420
(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,3-dihydroxy-4-oxobutanamide
CID 57728442
(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-oxo-4-spiro[2,3-dihydro-1H-isoquinoline-4,4'-piperidine]-1'-ylbutanamide
CID 57728471

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-1-(4-ethynyl-4-phenylpiperidin-1-yl)-2,3-dihydroxypropan-1-one?
The IUPAC name of (2R,3R)-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-1-(4-ethynyl-4-phenylpiperidin-1-yl)-2,3-dihydroxypropan-1-one (CID 89173810) is (2R,3R)-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-1-(4-ethynyl-4-phenylpiperidin-1-yl)-2,3-dihydroxypropan-1-one.
What is the SMILES notation for (2R,3R)-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-1-(4-ethynyl-4-phenylpiperidin-1-yl)-2,3-dihydroxypropan-1-one?
The canonical SMILES for (2R,3R)-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-1-(4-ethynyl-4-phenylpiperidin-1-yl)-2,3-dihydroxypropan-1-one is C#CC1(c2ccccc2)CCN(C(=O)[C@H](O)[C@@H](O)N[C@@H](C)c2ccc(Br)cc2)CC1.
What is the InChIKey of (2R,3R)-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-1-(4-ethynyl-4-phenylpiperidin-1-yl)-2,3-dihydroxypropan-1-one?
The InChIKey is WZOIRQSDEDCTJQ-MTNREXPMSA-N. The full InChI is InChI=1S/C24H27BrN2O3/c1-3-24(19-7-5-4-6-8-19)13-15-27(16-14-24)23(30)21(28)22(29)26-17(2)18-9-11-20(25)12-10-18/h1,4-12,17,21-22,26,28-29H,13-16H2,2H3/t17-,21+,22+/m0/s1.
What are the key properties of (2R,3R)-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-1-(4-ethynyl-4-phenylpiperidin-1-yl)-2,3-dihydroxypropan-1-one?
(2R,3R)-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-1-(4-ethynyl-4-phenylpiperidin-1-yl)-2,3-dihydroxypropan-1-one has a molecular weight of 471.40 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-1-(4-ethynyl-4-phenylpiperidin-1-yl)-2,3-dihydroxypropan-1-one is sourced from PubChem (CID 89173810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).