[(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate

C33H37ClN4O5 — CID 45138915

IUPAC[(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate
SMILESCOC(=O)C(C)NC(=O)N1CC[C@@H](N2CCN(c3cccc(Cl)c3)CC2)[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C33H37ClN4O5/c1-23(31(39)42-2)35-33(41)38-16-15-29(37-19-17-36(18-20-37)28-10-6-9-27(34)21-28)30(22-38)43-32(40)26-13-11-25(12-14-26)24-7-4-3-5-8-24/h3-14,21,23,29-30H,15-20,22H2,1-2H3,(H,35,41)/t23?,29-,30-/m1/s1
InChIKeyOTNAHEFSLQMGJS-LJOBBZSYSA-N
MW605.14 g/mol
LogP4.70
Rot. Bonds7

About [(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate

[(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate (PubChem CID 45138915) has the molecular formula C33H37ClN4O5 and a molecular weight of 605.14 g/mol. Its IUPAC name is [(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate
PubChem CID45138915
Molecular FormulaC33H37ClN4O5
Molecular Weight605.14 g/mol
Exact Mass604.25
IUPAC Name[(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate
SMILESCOC(=O)C(C)NC(=O)N1CC[C@@H](N2CCN(c3cccc(Cl)c3)CC2)[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C33H37ClN4O5/c1-23(31(39)42-2)35-33(41)38-16-15-29(37-19-17-36(18-20-37)28-10-6-9-27(34)21-28)30(22-38)43-32(40)26-13-11-25(12-14-26)24-7-4-3-5-8-24/h3-14,21,23,29-30H,15-20,22H2,1-2H3,(H,35,41)/t23?,29-,30-/m1/s1
InChIKeyOTNAHEFSLQMGJS-LJOBBZSYSA-N
XLogP4.70
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.14
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate
CID 45138621
[(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate
CID 45137115
[(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(2-fluorophenyl)carbamoyl]piperidin-3-yl] naphthalene-2-carboxylate
CID 45139058
methyl 2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate
CID 3957217
tert-butyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-hydroxypiperidine-1-carboxylate
CID 142698791
4-(3-chlorophenyl)-N-[(1S)-1-cyclopropylethyl]piperazine-1-carboxamide
CID 41355861
methyl (2S)-2-[[1-[3-(2,3-dichlorophenyl)phenyl]piperidine-4-carbonyl]amino]propanoate
CID 143008673
N-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 95395003
N-benzhydryl-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 108867549
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzamide
CID 109043128
4-(3-chlorophenyl)-N-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)piperazine-1-carboxamide
CID 53368553
[(3R,4R)-1-[(3,5-dichlorophenyl)carbamoyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenoxybenzoate
CID 45137875

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate?
The IUPAC name of [(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate (CID 45138915) is [(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate.
What is the SMILES notation for [(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate?
The canonical SMILES for [(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate is COC(=O)C(C)NC(=O)N1CC[C@@H](N2CCN(c3cccc(Cl)c3)CC2)[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of [(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate?
The InChIKey is OTNAHEFSLQMGJS-LJOBBZSYSA-N. The full InChI is InChI=1S/C33H37ClN4O5/c1-23(31(39)42-2)35-33(41)38-16-15-29(37-19-17-36(18-20-37)28-10-6-9-27(34)21-28)30(22-38)43-32(40)26-13-11-25(12-14-26)24-7-4-3-5-8-24/h3-14,21,23,29-30H,15-20,22H2,1-2H3,(H,35,41)/t23?,29-,30-/m1/s1.
What are the key properties of [(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate?
[(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate has a molecular weight of 605.14 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate is sourced from PubChem (CID 45138915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).