(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate

C30H33ClFN5O4 — CID 57415120

IUPAC(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate
SMILESCOc1ccc(N2CCC(C(=O)N3C[C@@H](N(C)C(=O)Oc4ccc(F)cc4)[C@](C)(c4ccc(Cl)cc4)C3)CC2)nn1
InChIInChI=1S/C30H33ClFN5O4/c1-30(21-4-6-22(31)7-5-21)19-37(18-25(30)35(2)29(39)41-24-10-8-23(32)9-11-24)28(38)20-14-16-36(17-15-20)26-12-13-27(40-3)34-33-26/h4-13,20,25H,14-19H2,1-3H3/t25-,30+/m1/s1
InChIKeyJBCWEHUMLZIPID-RNAHPLFWSA-N
MW582.08 g/mol
LogP4.79
Rot. Bonds6

About (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate

(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 57415120) has the molecular formula C30H33ClFN5O4 and a molecular weight of 582.08 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate
PubChem CID57415120
Molecular FormulaC30H33ClFN5O4
Molecular Weight582.08 g/mol
Exact Mass581.22
IUPAC Name(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate
SMILESCOc1ccc(N2CCC(C(=O)N3C[C@@H](N(C)C(=O)Oc4ccc(F)cc4)[C@](C)(c4ccc(Cl)cc4)C3)CC2)nn1
InChIInChI=1S/C30H33ClFN5O4/c1-30(21-4-6-22(31)7-5-21)19-37(18-25(30)35(2)29(39)41-24-10-8-23(32)9-11-24)28(38)20-14-16-36(17-15-20)26-12-13-27(40-3)34-33-26/h4-13,20,25H,14-19H2,1-3H3/t25-,30+/m1/s1
InChIKeyJBCWEHUMLZIPID-RNAHPLFWSA-N
XLogP4.79
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.08
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate (CID 57415120) is (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate is COc1ccc(N2CCC(C(=O)N3C[C@@H](N(C)C(=O)Oc4ccc(F)cc4)[C@](C)(c4ccc(Cl)cc4)C3)CC2)nn1.
What is the InChIKey of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is JBCWEHUMLZIPID-RNAHPLFWSA-N. The full InChI is InChI=1S/C30H33ClFN5O4/c1-30(21-4-6-22(31)7-5-21)19-37(18-25(30)35(2)29(39)41-24-10-8-23(32)9-11-24)28(38)20-14-16-36(17-15-20)26-12-13-27(40-3)34-33-26/h4-13,20,25H,14-19H2,1-3H3/t25-,30+/m1/s1.
What are the key properties of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate?
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 582.08 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 57415120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).