[(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate

C35H41FN4O5 — CID 45138621

IUPAC[(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate
SMILESCOC(=O)C(NC(=O)N1CC[C@@H](N2CCN(c3ccc(F)cc3)CC2)[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1)C(C)C
InChIInChI=1S/C35H41FN4O5/c1-24(2)32(34(42)44-3)37-35(43)40-18-17-30(39-21-19-38(20-22-39)29-15-13-28(36)14-16-29)31(23-40)45-33(41)27-11-9-26(10-12-27)25-7-5-4-6-8-25/h4-16,24,30-32H,17-23H2,1-3H3,(H,37,43)/t30-,31-,32?/m1/s1
InChIKeyBWMHIVRPZVUACS-BDMLFTSDSA-N
MW616.73 g/mol
LogP4.82
Rot. Bonds8

About [(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate

[(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate (PubChem CID 45138621) has the molecular formula C35H41FN4O5 and a molecular weight of 616.73 g/mol. Its IUPAC name is [(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate
PubChem CID45138621
Molecular FormulaC35H41FN4O5
Molecular Weight616.73 g/mol
Exact Mass616.31
IUPAC Name[(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate
SMILESCOC(=O)C(NC(=O)N1CC[C@@H](N2CCN(c3ccc(F)cc3)CC2)[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1)C(C)C
InChIInChI=1S/C35H41FN4O5/c1-24(2)32(34(42)44-3)37-35(43)40-18-17-30(39-21-19-38(20-22-39)29-15-13-28(36)14-16-29)31(23-40)45-33(41)27-11-9-26(10-12-27)25-7-5-4-6-8-25/h4-16,24,30-32H,17-23H2,1-3H3,(H,37,43)/t30-,31-,32?/m1/s1
InChIKeyBWMHIVRPZVUACS-BDMLFTSDSA-N
XLogP4.82
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.73
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(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-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate
CID 45138915
[(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
[(3R,4R)-1-[(4-fluorophenyl)carbamoyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 4-phenoxybenzoate
CID 45137713
methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
CID 2012778
[(3R,4R)-1-[(3-methoxyphenyl)carbamoyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-3-yl] naphthalene-2-carboxylate
CID 45136976
[(4R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate
CID 45137552
methyl (2S)-2-[[4-(4-iodophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate
CID 58412987
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
CID 3268160
[(3R,4R)-1-[(3,5-dichlorophenyl)carbamoyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenoxybenzoate
CID 45137875
4-[4-(4-fluorophenyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 88903708
[(4R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate
CID 45137554

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate?
The IUPAC name of [(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) is [(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate.
What is the SMILES notation for [(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate?
The canonical SMILES for [(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate is COC(=O)C(NC(=O)N1CC[C@@H](N2CCN(c3ccc(F)cc3)CC2)[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1)C(C)C.
What is the InChIKey of [(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate?
The InChIKey is BWMHIVRPZVUACS-BDMLFTSDSA-N. The full InChI is InChI=1S/C35H41FN4O5/c1-24(2)32(34(42)44-3)37-35(43)40-18-17-30(39-21-19-38(20-22-39)29-15-13-28(36)14-16-29)31(23-40)45-33(41)27-11-9-26(10-12-27)25-7-5-4-6-8-25/h4-16,24,30-32H,17-23H2,1-3H3,(H,37,43)/t30-,31-,32?/m1/s1.
What are the key properties of [(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate?
[(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate has a molecular weight of 616.73 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate is sourced from PubChem (CID 45138621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).