[(3R,4R)-1-[(4-fluorophenyl)carbamoyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 4-phenoxybenzoate

C36H37FN4O5 — CID 45137713

IUPAC[(3R,4R)-1-[(4-fluorophenyl)carbamoyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 4-phenoxybenzoate
SMILESCOc1ccc(N2CCN([C@@H]3CN(C(=O)Nc4ccc(F)cc4)CC[C@H]3OC(=O)c3ccc(Oc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C36H37FN4O5/c1-44-30-17-13-29(14-18-30)39-21-23-40(24-22-39)33-25-41(36(43)38-28-11-9-27(37)10-12-28)20-19-34(33)46-35(42)26-7-15-32(16-8-26)45-31-5-3-2-4-6-31/h2-18,33-34H,19-25H2,1H3,(H,38,43)/t33-,34-/m1/s1
InChIKeyRUQRNCXNDLGHRO-KKLWWLSJSA-N
MW624.71 g/mol
LogP6.28
Rot. Bonds8

About [(3R,4R)-1-[(4-fluorophenyl)carbamoyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 4-phenoxybenzoate

[(3R,4R)-1-[(4-fluorophenyl)carbamoyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 4-phenoxybenzoate (PubChem CID 45137713) has the molecular formula C36H37FN4O5 and a molecular weight of 624.71 g/mol. Its IUPAC name is [(3R,4R)-1-[(4-fluorophenyl)carbamoyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 4-phenoxybenzoate.

Molecular Properties

Compound Name[(3R,4R)-1-[(4-fluorophenyl)carbamoyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 4-phenoxybenzoate
PubChem CID45137713
Molecular FormulaC36H37FN4O5
Molecular Weight624.71 g/mol
Exact Mass624.27
IUPAC Name[(3R,4R)-1-[(4-fluorophenyl)carbamoyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 4-phenoxybenzoate
SMILESCOc1ccc(N2CCN([C@@H]3CN(C(=O)Nc4ccc(F)cc4)CC[C@H]3OC(=O)c3ccc(Oc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C36H37FN4O5/c1-44-30-17-13-29(14-18-30)39-21-23-40(24-22-39)33-25-41(36(43)38-28-11-9-27(37)10-12-28)20-19-34(33)46-35(42)26-7-15-32(16-8-26)45-31-5-3-2-4-6-31/h2-18,33-34H,19-25H2,1H3,(H,38,43)/t33-,34-/m1/s1
InChIKeyRUQRNCXNDLGHRO-KKLWWLSJSA-N
XLogP6.28
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.71
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R)-1-[(3,5-dichlorophenyl)carbamoyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenoxybenzoate
CID 45137875
[(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate
CID 45137115
[(3R,4R)-1-[(3-methoxyphenyl)carbamoyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-3-yl] naphthalene-2-carboxylate
CID 45136976
methyl 4-[4-[(4-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113631
[(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
4-(4-methylphenyl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 113111310
4-[4-[[2-[benzyl-(4-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675064
[(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(1-iodo-1-methoxy-4-methylpentan-2-yl)carbamoyl]piperidin-3-yl] naphthalene-2-carboxylate
CID 45138171
4-methoxy-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983942
[(4R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate
CID 45137554
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112811
3-[1-(4-fluorophenyl)ethyl-methylamino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide
CID 91117988

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[(4-fluorophenyl)carbamoyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 4-phenoxybenzoate?
The IUPAC name of [(3R,4R)-1-[(4-fluorophenyl)carbamoyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 4-phenoxybenzoate (CID 45137713) is [(3R,4R)-1-[(4-fluorophenyl)carbamoyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 4-phenoxybenzoate.
What is the SMILES notation for [(3R,4R)-1-[(4-fluorophenyl)carbamoyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 4-phenoxybenzoate?
The canonical SMILES for [(3R,4R)-1-[(4-fluorophenyl)carbamoyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 4-phenoxybenzoate is COc1ccc(N2CCN([C@@H]3CN(C(=O)Nc4ccc(F)cc4)CC[C@H]3OC(=O)c3ccc(Oc4ccccc4)cc3)CC2)cc1.
What is the InChIKey of [(3R,4R)-1-[(4-fluorophenyl)carbamoyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 4-phenoxybenzoate?
The InChIKey is RUQRNCXNDLGHRO-KKLWWLSJSA-N. The full InChI is InChI=1S/C36H37FN4O5/c1-44-30-17-13-29(14-18-30)39-21-23-40(24-22-39)33-25-41(36(43)38-28-11-9-27(37)10-12-28)20-19-34(33)46-35(42)26-7-15-32(16-8-26)45-31-5-3-2-4-6-31/h2-18,33-34H,19-25H2,1H3,(H,38,43)/t33-,34-/m1/s1.
What are the key properties of [(3R,4R)-1-[(4-fluorophenyl)carbamoyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 4-phenoxybenzoate?
[(3R,4R)-1-[(4-fluorophenyl)carbamoyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 4-phenoxybenzoate has a molecular weight of 624.71 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[(4-fluorophenyl)carbamoyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 4-phenoxybenzoate is sourced from PubChem (CID 45137713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).