[6-[4-[3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate

C31H32ClFN4O5 — CID 75988653

IUPAC[6-[4-[3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate
SMILESCC(=O)Oc1ccc(N2CCC(C(=O)N3CC(c4ccc(Cl)cc4)C(N(C)C(=O)Oc4ccc(F)cc4)C3)CC2)nc1
InChIInChI=1S/C31H32ClFN4O5/c1-20(38)41-26-11-12-29(34-17-26)36-15-13-22(14-16-36)30(39)37-18-27(21-3-5-23(32)6-4-21)28(19-37)35(2)31(40)42-25-9-7-24(33)8-10-25/h3-12,17,22,27-28H,13-16,18-19H2,1-2H3
InChIKeyROHUFQPLYSTRCD-UHFFFAOYSA-N
MW595.07 g/mol
LogP5.14
Rot. Bonds6

About [6-[4-[3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate

[6-[4-[3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate (PubChem CID 75988653) has the molecular formula C31H32ClFN4O5 and a molecular weight of 595.07 g/mol. Its IUPAC name is [6-[4-[3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate.

Molecular Properties

Compound Name[6-[4-[3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate
PubChem CID75988653
Molecular FormulaC31H32ClFN4O5
Molecular Weight595.07 g/mol
Exact Mass594.20
IUPAC Name[6-[4-[3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate
SMILESCC(=O)Oc1ccc(N2CCC(C(=O)N3CC(c4ccc(Cl)cc4)C(N(C)C(=O)Oc4ccc(F)cc4)C3)CC2)nc1
InChIInChI=1S/C31H32ClFN4O5/c1-20(38)41-26-11-12-29(34-17-26)36-15-13-22(14-16-36)30(39)37-18-27(21-3-5-23(32)6-4-21)28(19-37)35(2)31(40)42-25-9-7-24(33)8-10-25/h3-12,17,22,27-28H,13-16,18-19H2,1-2H3
InChIKeyROHUFQPLYSTRCD-UHFFFAOYSA-N
XLogP5.14
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.07
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [6-[4-[3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate with MolForge

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Related Compounds

(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate
CID 53245786
(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate
CID 53245787
[(3S,4R)-1-(5'-Acetyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-carbonyl)-4-(3,4-dichloro-phenyl)-pyrrolidin-3-yl]-ethyl-carbamic acid 4-fluoro-phenyl ester
CID 53245788
(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 53246387
(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 53246388
(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 53246505
[(3S,4R)-1-(5'-Acetyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-carbonyl)-4-(4-chloro-3-fluoro-phenyl)-pyrrolidin-3-yl]-ethyl-carbamic acid 4-fluoro-phenyl ester
CID 53246866
(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 53246990
(4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 53247609
(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 58312661
US20230348426, Example 43
CID 169319472
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 53245781

Frequently Asked Questions

What is the IUPAC name of [6-[4-[3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate?
The IUPAC name of [6-[4-[3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate (CID 75988653) is [6-[4-[3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate.
What is the SMILES notation for [6-[4-[3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate?
The canonical SMILES for [6-[4-[3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate is CC(=O)Oc1ccc(N2CCC(C(=O)N3CC(c4ccc(Cl)cc4)C(N(C)C(=O)Oc4ccc(F)cc4)C3)CC2)nc1.
What is the InChIKey of [6-[4-[3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate?
The InChIKey is ROHUFQPLYSTRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN4O5/c1-20(38)41-26-11-12-29(34-17-26)36-15-13-22(14-16-36)30(39)37-18-27(21-3-5-23(32)6-4-21)28(19-37)35(2)31(40)42-25-9-7-24(33)8-10-25/h3-12,17,22,27-28H,13-16,18-19H2,1-2H3.
What are the key properties of [6-[4-[3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate?
[6-[4-[3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate has a molecular weight of 595.07 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate is sourced from PubChem (CID 75988653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).