4-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]benzonitrile

C30H30Cl2N4O2 — CID 54768041

IUPAC4-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]benzonitrile
SMILESC[C@]1(COc2ccc(Cl)cn2)CN(C(=O)C2CCN(c3ccc(C#N)cc3)CC2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H30Cl2N4O2/c1-30(20-38-28-11-8-25(32)17-34-28)19-36(18-27(30)22-4-6-24(31)7-5-22)29(37)23-12-14-35(15-13-23)26-9-2-21(16-33)3-10-26/h2-11,17,23,27H,12-15,18-20H2,1H3/t27-,30-/m1/s1
InChIKeyIRRCLDCRDZZFQZ-POURPWNDSA-N
MW549.50 g/mol
LogP6.19
Rot. Bonds6

About 4-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]benzonitrile

4-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]benzonitrile (PubChem CID 54768041) has the molecular formula C30H30Cl2N4O2 and a molecular weight of 549.50 g/mol. Its IUPAC name is 4-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]benzonitrile
PubChem CID54768041
Molecular FormulaC30H30Cl2N4O2
Molecular Weight549.50 g/mol
Exact Mass548.17
IUPAC Name4-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]benzonitrile
SMILESC[C@]1(COc2ccc(Cl)cn2)CN(C(=O)C2CCN(c3ccc(C#N)cc3)CC2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H30Cl2N4O2/c1-30(20-38-28-11-8-25(32)17-34-28)19-36(18-27(30)22-4-6-24(31)7-5-22)29(37)23-12-14-35(15-13-23)26-9-2-21(16-33)3-10-26/h2-11,17,23,27H,12-15,18-20H2,1H3/t27-,30-/m1/s1
InChIKeyIRRCLDCRDZZFQZ-POURPWNDSA-N
XLogP6.19
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.50
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(6-cyano-3-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 53239457
4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]benzonitrile
CID 56591759
6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
CID 56591854
5-(4-((3R,4R)-4-(4-Chlorophenyl)-3-(((5-chloropyridin-2-yl)oxy)methyl)-3-methylpyrrolidine-1-carbonyl)piperidin-1-yl)picolinonitrile
CID 56591855
[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]methanone
CID 56591856
[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]methanone
CID 56591943
[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(1-cyclohexylpiperidin-4-yl)methanone
CID 56591944
[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 56591945
[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 56591946
1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one
CID 56592029
[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(2-methylpropyl)piperidin-4-yl]methanone
CID 56592030
[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone
CID 56592032

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]benzonitrile (CID 54768041) is 4-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]benzonitrile is C[C@]1(COc2ccc(Cl)cn2)CN(C(=O)C2CCN(c3ccc(C#N)cc3)CC2)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 4-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]benzonitrile?
The InChIKey is IRRCLDCRDZZFQZ-POURPWNDSA-N. The full InChI is InChI=1S/C30H30Cl2N4O2/c1-30(20-38-28-11-8-25(32)17-34-28)19-36(18-27(30)22-4-6-24(31)7-5-22)29(37)23-12-14-35(15-13-23)26-9-2-21(16-33)3-10-26/h2-11,17,23,27H,12-15,18-20H2,1H3/t27-,30-/m1/s1.
What are the key properties of 4-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]benzonitrile?
4-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]benzonitrile has a molecular weight of 549.50 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 54768041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).