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

C36H37FN4O4 — CID 45137115

IUPAC[(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate
SMILESCOc1cccc(NC(=O)N2CC[C@@H](N3CCN(c4ccc(F)cc4)CC3)[C@H](OC(=O)c3ccc(-c4ccccc4)cc3)C2)c1
InChIInChI=1S/C36H37FN4O4/c1-44-32-9-5-8-30(24-32)38-36(43)41-19-18-33(40-22-20-39(21-23-40)31-16-14-29(37)15-17-31)34(25-41)45-35(42)28-12-10-27(11-13-28)26-6-3-2-4-7-26/h2-17,24,33-34H,18-23,25H2,1H3,(H,38,43)/t33-,34-/m1/s1
InChIKeySITBGLAZRKOEIP-KKLWWLSJSA-N
MW608.71 g/mol
LogP6.16
Rot. Bonds7

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

[(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate (PubChem CID 45137115) has the molecular formula C36H37FN4O4 and a molecular weight of 608.71 g/mol. Its IUPAC name is [(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate
PubChem CID45137115
Molecular FormulaC36H37FN4O4
Molecular Weight608.71 g/mol
Exact Mass608.28
IUPAC Name[(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate
SMILESCOc1cccc(NC(=O)N2CC[C@@H](N3CCN(c4ccc(F)cc4)CC3)[C@H](OC(=O)c3ccc(-c4ccccc4)cc3)C2)c1
InChIInChI=1S/C36H37FN4O4/c1-44-32-9-5-8-30(24-32)38-36(43)41-19-18-33(40-22-20-39(21-23-40)31-16-14-29(37)15-17-31)34(25-41)45-35(42)28-12-10-27(11-13-28)26-6-3-2-4-7-26/h2-17,24,33-34H,18-23,25H2,1H3,(H,38,43)/t33-,34-/m1/s1
InChIKeySITBGLAZRKOEIP-KKLWWLSJSA-N
XLogP6.16
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.71
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,4R)-1-[(3-methoxyphenyl)carbamoyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-3-yl] naphthalene-2-carboxylate
CID 45136976
[(3R,4R)-1-[(4-fluorophenyl)carbamoyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 4-phenoxybenzoate
CID 45137713
[(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)-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-[(1-iodo-1-methoxy-4-methylpentan-2-yl)carbamoyl]piperidin-3-yl] naphthalene-2-carboxylate
CID 45138171
N-(3-methoxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 6469276
[(4R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate
CID 45137552
[(4R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate
CID 45137554
(3R)-3-hydroxy-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 63362733
3-hydroxy-N-(3-methoxyphenyl)-4-methylpiperidine-1-carboxamide
CID 103896298
(3R,4R)-N-(3-methoxyphenyl)-3-[(4-phenoxybenzoyl)amino]-4-(4-phenylphenyl)piperidine-1-carboxamide
CID 25115281
4-(4-fluorophenyl)-N-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
CID 95395014

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate?
The IUPAC name of [(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate (CID 45137115) is [(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate.
What is the SMILES notation for [(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate?
The canonical SMILES for [(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate is COc1cccc(NC(=O)N2CC[C@@H](N3CCN(c4ccc(F)cc4)CC3)[C@H](OC(=O)c3ccc(-c4ccccc4)cc3)C2)c1.
What is the InChIKey of [(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate?
The InChIKey is SITBGLAZRKOEIP-KKLWWLSJSA-N. The full InChI is InChI=1S/C36H37FN4O4/c1-44-32-9-5-8-30(24-32)38-36(43)41-19-18-33(40-22-20-39(21-23-40)31-16-14-29(37)15-17-31)34(25-41)45-35(42)28-12-10-27(11-13-28)26-6-3-2-4-7-26/h2-17,24,33-34H,18-23,25H2,1H3,(H,38,43)/t33-,34-/m1/s1.
What are the key properties of [(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate?
[(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate has a molecular weight of 608.71 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate is sourced from PubChem (CID 45137115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).