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

C30H33ClFN5O4 — CID 57414879

IUPAC(4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate
SMILESCOc1ccc(N2CCC(C(=O)N3C[C@H](c4ccc(Cl)cc4)[C@@](C)(N(C)C(=O)Oc4ccc(F)cc4)C3)CC2)nn1
InChIInChI=1S/C30H33ClFN5O4/c1-30(35(2)29(39)41-24-10-8-23(32)9-11-24)19-37(18-25(30)20-4-6-22(31)7-5-20)28(38)21-14-16-36(17-15-21)26-12-13-27(40-3)34-33-26/h4-13,21,25H,14-19H2,1-3H3/t25-,30+/m1/s1
InChIKeyYPOYXZFXQNTAJF-RNAHPLFWSA-N
MW582.08 g/mol
LogP5.01
Rot. Bonds6

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

(4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 57414879) has the molecular formula C30H33ClFN5O4 and a molecular weight of 582.08 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate
PubChem CID57414879
Molecular FormulaC30H33ClFN5O4
Molecular Weight582.08 g/mol
Exact Mass581.22
IUPAC Name(4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate
SMILESCOc1ccc(N2CCC(C(=O)N3C[C@H](c4ccc(Cl)cc4)[C@@](C)(N(C)C(=O)Oc4ccc(F)cc4)C3)CC2)nn1
InChIInChI=1S/C30H33ClFN5O4/c1-30(35(2)29(39)41-24-10-8-23(32)9-11-24)19-37(18-25(30)20-4-6-22(31)7-5-20)28(38)21-14-16-36(17-15-21)26-12-13-27(40-3)34-33-26/h4-13,21,25H,14-19H2,1-3H3/t25-,30+/m1/s1
InChIKeyYPOYXZFXQNTAJF-RNAHPLFWSA-N
XLogP5.01
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.08
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate (CID 57414879) is (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate is COc1ccc(N2CCC(C(=O)N3C[C@H](c4ccc(Cl)cc4)[C@@](C)(N(C)C(=O)Oc4ccc(F)cc4)C3)CC2)nn1.
What is the InChIKey of (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is YPOYXZFXQNTAJF-RNAHPLFWSA-N. The full InChI is InChI=1S/C30H33ClFN5O4/c1-30(35(2)29(39)41-24-10-8-23(32)9-11-24)19-37(18-25(30)20-4-6-22(31)7-5-20)28(38)21-14-16-36(17-15-21)26-12-13-27(40-3)34-33-26/h4-13,21,25H,14-19H2,1-3H3/t25-,30+/m1/s1.
What are the key properties of (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate?
(4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 582.08 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-methoxypyridazin-3-yl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 57414879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).