[(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

C34H42FIN4O4 — CID 45138171

IUPAC[(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
SMILESCOC(I)C(CC(C)C)NC(=O)N1CC[C@@H](N2CCN(c3ccc(F)cc3)CC2)[C@H](OC(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C34H42FIN4O4/c1-23(2)20-29(32(36)43-3)37-34(42)40-15-14-30(39-18-16-38(17-19-39)28-12-10-27(35)11-13-28)31(22-40)44-33(41)26-9-8-24-6-4-5-7-25(24)21-26/h4-13,21,23,29-32H,14-20,22H2,1-3H3,(H,37,42)/t29?,30-,31-,32?/m1/s1
InChIKeyRGDHZUZPFPPMCA-FHNRXJKPSA-N
MW716.64 g/mol
LogP5.93
Rot. Bonds9

About [(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

[(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 (PubChem CID 45138171) has the molecular formula C34H42FIN4O4 and a molecular weight of 716.64 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID45138171
Molecular FormulaC34H42FIN4O4
Molecular Weight716.64 g/mol
Exact Mass716.22
IUPAC Name[(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
SMILESCOC(I)C(CC(C)C)NC(=O)N1CC[C@@H](N2CCN(c3ccc(F)cc3)CC2)[C@H](OC(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C34H42FIN4O4/c1-23(2)20-29(32(36)43-3)37-34(42)40-15-14-30(39-18-16-38(17-19-39)28-12-10-27(35)11-13-28)31(22-40)44-33(41)26-9-8-24-6-4-5-7-25(24)21-26/h4-13,21,23,29-32H,14-20,22H2,1-3H3,(H,37,42)/t29?,30-,31-,32?/m1/s1
InChIKeyRGDHZUZPFPPMCA-FHNRXJKPSA-N
XLogP5.93
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.64
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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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-(4-fluorophenyl)piperazin-1-yl]-1-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate
CID 45138621
[(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-[(2-fluorophenyl)carbamoyl]piperidin-3-yl] naphthalene-2-carboxylate
CID 45139058
[(3R,4R)-1-[(4-fluorophenyl)carbamoyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 4-phenoxybenzoate
CID 45137713
4-(4-fluorophenyl)-3-(naphthalene-2-carbonyloxy)piperidine-1-carboxylate
CID 22126600
[(3R,4R)-1-[(3,5-dichlorophenyl)carbamoyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenoxybenzoate
CID 45137875
[(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
methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
CID 2012778
4-(4-fluorophenyl)-3-[(3-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylate
CID 22126819
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-naphthalen-2-ylpropanamide
CID 2108911

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC(I)C(CC(C)C)NC(=O)N1CC[C@@H](N2CCN(c3ccc(F)cc3)CC2)[C@H](OC(=O)c2ccc3ccccc3c2)C1.
What is the InChIKey of [(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?
The InChIKey is RGDHZUZPFPPMCA-FHNRXJKPSA-N. The full InChI is InChI=1S/C34H42FIN4O4/c1-23(2)20-29(32(36)43-3)37-34(42)40-15-14-30(39-18-16-38(17-19-39)28-12-10-27(35)11-13-28)31(22-40)44-33(41)26-9-8-24-6-4-5-7-25(24)21-26/h4-13,21,23,29-32H,14-20,22H2,1-3H3,(H,37,42)/t29?,30-,31-,32?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 716.64 g/mol, XLogP of 5.93, 9 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-[(1-iodo-1-methoxy-4-methylpentan-2-yl)carbamoyl]piperidin-3-yl] naphthalene-2-carboxylate is sourced from PubChem (CID 45138171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).