[(3R,4R)-1-[(3,5-dichlorophenyl)carbamoyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenoxybenzoate

C35H33Cl2FN4O4 — CID 45137875

IUPAC[(3R,4R)-1-[(3,5-dichlorophenyl)carbamoyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenoxybenzoate
SMILESO=C(O[C@@H]1CCN(C(=O)Nc2cc(Cl)cc(Cl)c2)C[C@H]1N1CCN(c2ccc(F)cc2)CC1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C35H33Cl2FN4O4/c36-25-20-26(37)22-28(21-25)39-35(44)42-14-13-33(32(23-42)41-17-15-40(16-18-41)29-11-9-27(38)10-12-29)46-34(43)24-5-4-8-31(19-24)45-30-6-2-1-3-7-30/h1-12,19-22,32-33H,13-18,23H2,(H,39,44)/t32-,33-/m1/s1
InChIKeyDUMUFELBHBVVMC-CZNDPXEESA-N
MW663.58 g/mol
LogP7.58
Rot. Bonds7

About [(3R,4R)-1-[(3,5-dichlorophenyl)carbamoyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenoxybenzoate

[(3R,4R)-1-[(3,5-dichlorophenyl)carbamoyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenoxybenzoate (PubChem CID 45137875) has the molecular formula C35H33Cl2FN4O4 and a molecular weight of 663.58 g/mol. Its IUPAC name is [(3R,4R)-1-[(3,5-dichlorophenyl)carbamoyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenoxybenzoate.

Molecular Properties

Compound Name[(3R,4R)-1-[(3,5-dichlorophenyl)carbamoyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenoxybenzoate
PubChem CID45137875
Molecular FormulaC35H33Cl2FN4O4
Molecular Weight663.58 g/mol
Exact Mass662.19
IUPAC Name[(3R,4R)-1-[(3,5-dichlorophenyl)carbamoyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenoxybenzoate
SMILESO=C(O[C@@H]1CCN(C(=O)Nc2cc(Cl)cc(Cl)c2)C[C@H]1N1CCN(c2ccc(F)cc2)CC1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C35H33Cl2FN4O4/c36-25-20-26(37)22-28(21-25)39-35(44)42-14-13-33(32(23-42)41-17-15-40(16-18-41)29-11-9-27(38)10-12-29)46-34(43)24-5-4-8-31(19-24)45-30-6-2-1-3-7-30/h1-12,19-22,32-33H,13-18,23H2,(H,39,44)/t32-,33-/m1/s1
InChIKeyDUMUFELBHBVVMC-CZNDPXEESA-N
XLogP7.58
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.58
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(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-[(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
[(4R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate
CID 45137552
[(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)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate
CID 45138621
1-(4-fluorobenzoyl)-N-(3-phenoxyphenyl)piperidine-4-carboxamide
CID 9268659
[(4R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate
CID 45137554
3-(1-hydroxyethyl)-N-(3-phenoxyphenyl)pyrrolidine-1-carboxamide
CID 75503696
4-(1-hydroxyethyl)-N-(3-phenoxyphenyl)piperidine-1-carboxamide
CID 111424875
[(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate
CID 45138915
N-[4-(azepan-1-yl)phenyl]-3-phenoxybenzamide
CID 7582084

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[(3,5-dichlorophenyl)carbamoyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenoxybenzoate?
The IUPAC name of [(3R,4R)-1-[(3,5-dichlorophenyl)carbamoyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenoxybenzoate (CID 45137875) is [(3R,4R)-1-[(3,5-dichlorophenyl)carbamoyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenoxybenzoate.
What is the SMILES notation for [(3R,4R)-1-[(3,5-dichlorophenyl)carbamoyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenoxybenzoate?
The canonical SMILES for [(3R,4R)-1-[(3,5-dichlorophenyl)carbamoyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenoxybenzoate is O=C(O[C@@H]1CCN(C(=O)Nc2cc(Cl)cc(Cl)c2)C[C@H]1N1CCN(c2ccc(F)cc2)CC1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [(3R,4R)-1-[(3,5-dichlorophenyl)carbamoyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenoxybenzoate?
The InChIKey is DUMUFELBHBVVMC-CZNDPXEESA-N. The full InChI is InChI=1S/C35H33Cl2FN4O4/c36-25-20-26(37)22-28(21-25)39-35(44)42-14-13-33(32(23-42)41-17-15-40(16-18-41)29-11-9-27(38)10-12-29)46-34(43)24-5-4-8-31(19-24)45-30-6-2-1-3-7-30/h1-12,19-22,32-33H,13-18,23H2,(H,39,44)/t32-,33-/m1/s1.
What are the key properties of [(3R,4R)-1-[(3,5-dichlorophenyl)carbamoyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenoxybenzoate?
[(3R,4R)-1-[(3,5-dichlorophenyl)carbamoyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenoxybenzoate has a molecular weight of 663.58 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[(3,5-dichlorophenyl)carbamoyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenoxybenzoate is sourced from PubChem (CID 45137875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).