[(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(2-fluorophenyl)carbamoyl]piperidin-3-yl] naphthalene-2-carboxylate

C33H32ClFN4O3 — CID 45139058

IUPAC[(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(2-fluorophenyl)carbamoyl]piperidin-3-yl] naphthalene-2-carboxylate
SMILESO=C(O[C@@H]1CN(C(=O)Nc2ccccc2F)CC[C@H]1N1CCN(c2cccc(Cl)c2)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C33H32ClFN4O3/c34-26-8-5-9-27(21-26)37-16-18-38(19-17-37)30-14-15-39(33(41)36-29-11-4-3-10-28(29)35)22-31(30)42-32(40)25-13-12-23-6-1-2-7-24(23)20-25/h1-13,20-21,30-31H,14-19,22H2,(H,36,41)/t30-,31-/m1/s1
InChIKeyFQMGCGZNBFSJEA-FIRIVFDPSA-N
MW587.10 g/mol
LogP6.29
Rot. Bonds5

About [(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(2-fluorophenyl)carbamoyl]piperidin-3-yl] naphthalene-2-carboxylate

[(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(2-fluorophenyl)carbamoyl]piperidin-3-yl] naphthalene-2-carboxylate (PubChem CID 45139058) has the molecular formula C33H32ClFN4O3 and a molecular weight of 587.10 g/mol. Its IUPAC name is [(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(2-fluorophenyl)carbamoyl]piperidin-3-yl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(2-fluorophenyl)carbamoyl]piperidin-3-yl] naphthalene-2-carboxylate
PubChem CID45139058
Molecular FormulaC33H32ClFN4O3
Molecular Weight587.10 g/mol
Exact Mass586.21
IUPAC Name[(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(2-fluorophenyl)carbamoyl]piperidin-3-yl] naphthalene-2-carboxylate
SMILESO=C(O[C@@H]1CN(C(=O)Nc2ccccc2F)CC[C@H]1N1CCN(c2cccc(Cl)c2)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C33H32ClFN4O3/c34-26-8-5-9-27(21-26)37-16-18-38(19-17-37)30-14-15-39(33(41)36-29-11-4-3-10-28(29)35)22-31(30)42-32(40)25-13-12-23-6-1-2-7-24(23)20-25/h1-13,20-21,30-31H,14-19,22H2,(H,36,41)/t30-,31-/m1/s1
InChIKeyFQMGCGZNBFSJEA-FIRIVFDPSA-N
XLogP6.29
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.10
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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)-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-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate
CID 45137115
[(3R,4R)-1-[(3,5-dichlorophenyl)carbamoyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenoxybenzoate
CID 45137875
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018392
4-(3,4-difluorophenyl)-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 113112770
N-(2-chlorophenyl)-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 2992397
4-(3-chlorophenyl)-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide
CID 86987085
[(3R,4R)-1-[(4-fluorophenyl)carbamoyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 4-phenoxybenzoate
CID 45137713
4-(5-chloro-2-methylphenyl)-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 6467007
N-(2-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 62917965
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(2-fluorophenyl)carbamoyl]piperidin-3-yl] naphthalene-2-carboxylate?
The IUPAC name of [(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(2-fluorophenyl)carbamoyl]piperidin-3-yl] naphthalene-2-carboxylate (CID 45139058) is [(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(2-fluorophenyl)carbamoyl]piperidin-3-yl] naphthalene-2-carboxylate.
What is the SMILES notation for [(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(2-fluorophenyl)carbamoyl]piperidin-3-yl] naphthalene-2-carboxylate?
The canonical SMILES for [(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(2-fluorophenyl)carbamoyl]piperidin-3-yl] naphthalene-2-carboxylate is O=C(O[C@@H]1CN(C(=O)Nc2ccccc2F)CC[C@H]1N1CCN(c2cccc(Cl)c2)CC1)c1ccc2ccccc2c1.
What is the InChIKey of [(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(2-fluorophenyl)carbamoyl]piperidin-3-yl] naphthalene-2-carboxylate?
The InChIKey is FQMGCGZNBFSJEA-FIRIVFDPSA-N. The full InChI is InChI=1S/C33H32ClFN4O3/c34-26-8-5-9-27(21-26)37-16-18-38(19-17-37)30-14-15-39(33(41)36-29-11-4-3-10-28(29)35)22-31(30)42-32(40)25-13-12-23-6-1-2-7-24(23)20-25/h1-13,20-21,30-31H,14-19,22H2,(H,36,41)/t30-,31-/m1/s1.
What are the key properties of [(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(2-fluorophenyl)carbamoyl]piperidin-3-yl] naphthalene-2-carboxylate?
[(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(2-fluorophenyl)carbamoyl]piperidin-3-yl] naphthalene-2-carboxylate has a molecular weight of 587.10 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-1-[(2-fluorophenyl)carbamoyl]piperidin-3-yl] naphthalene-2-carboxylate is sourced from PubChem (CID 45139058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).