N-[1-[4-(3-chloro-4-pyridinyl)phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide

C24H30ClN3O2 — CID 170955551

IUPACN-[1-[4-(3-chloro-4-pyridinyl)phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
SMILESCC(NC(=O)C1CCCN1C(=O)CC(C)(C)C)c1ccc(-c2ccncc2Cl)cc1
InChIInChI=1S/C24H30ClN3O2/c1-16(17-7-9-18(10-8-17)19-11-12-26-15-20(19)25)27-23(30)21-6-5-13-28(21)22(29)14-24(2,3)4/h7-12,15-16,21H,5-6,13-14H2,1-4H3,(H,27,30)
InChIKeyYOEAEQNATZZJTL-UHFFFAOYSA-N
MW427.98 g/mol
LogP5.01
Rot. Bonds5

About N-[1-[4-(3-chloro-4-pyridinyl)phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide

N-[1-[4-(3-chloro-4-pyridinyl)phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide (PubChem CID 170955551) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is N-[1-[4-(3-chloro-4-pyridinyl)phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(3-chloro-4-pyridinyl)phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
PubChem CID170955551
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC NameN-[1-[4-(3-chloro-4-pyridinyl)phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
SMILESCC(NC(=O)C1CCCN1C(=O)CC(C)(C)C)c1ccc(-c2ccncc2Cl)cc1
InChIInChI=1S/C24H30ClN3O2/c1-16(17-7-9-18(10-8-17)19-11-12-26-15-20(19)25)27-23(30)21-6-5-13-28(21)22(29)14-24(2,3)4/h7-12,15-16,21H,5-6,13-14H2,1-4H3,(H,27,30)
InChIKeyYOEAEQNATZZJTL-UHFFFAOYSA-N
XLogP5.01
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.98
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-chloro-4-pyridinyl)phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[1-[4-(3-chloro-4-pyridinyl)phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide (CID 170955551) is N-[1-[4-(3-chloro-4-pyridinyl)phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-[4-(3-chloro-4-pyridinyl)phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-[4-(3-chloro-4-pyridinyl)phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide is CC(NC(=O)C1CCCN1C(=O)CC(C)(C)C)c1ccc(-c2ccncc2Cl)cc1.
What is the InChIKey of N-[1-[4-(3-chloro-4-pyridinyl)phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide?
The InChIKey is YOEAEQNATZZJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2/c1-16(17-7-9-18(10-8-17)19-11-12-26-15-20(19)25)27-23(30)21-6-5-13-28(21)22(29)14-24(2,3)4/h7-12,15-16,21H,5-6,13-14H2,1-4H3,(H,27,30).
What are the key properties of N-[1-[4-(3-chloro-4-pyridinyl)phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide?
N-[1-[4-(3-chloro-4-pyridinyl)phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide has a molecular weight of 427.98 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-chloro-4-pyridinyl)phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 170955551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).