1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide

C24H27ClFN3O2 — CID 100685326

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccccc1C(=O)N1CCCC1)C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C24H27ClFN3O2/c25-19-8-7-18(21(26)15-19)16-28-13-9-17(10-14-28)23(30)27-22-6-2-1-5-20(22)24(31)29-11-3-4-12-29/h1-2,5-8,15,17H,3-4,9-14,16H2,(H,27,30)
InChIKeyUZRCCCCGKMNGKW-UHFFFAOYSA-N
MW443.95 g/mol
LogP4.57
Rot. Bonds5

About 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide

1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide (PubChem CID 100685326) has the molecular formula C24H27ClFN3O2 and a molecular weight of 443.95 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
PubChem CID100685326
Molecular FormulaC24H27ClFN3O2
Molecular Weight443.95 g/mol
Exact Mass443.18
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccccc1C(=O)N1CCCC1)C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C24H27ClFN3O2/c25-19-8-7-18(21(26)15-19)16-28-13-9-17(10-14-28)23(30)27-22-6-2-1-5-20(22)24(31)29-11-3-4-12-29/h1-2,5-8,15,17H,3-4,9-14,16H2,(H,27,30)
InChIKeyUZRCCCCGKMNGKW-UHFFFAOYSA-N
XLogP4.57
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.95
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chlorophenyl)methyl]-N-[2-(piperidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 45017648
1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 100685415
1-[(2-fluorophenyl)methyl]-N-[2-(morpholine-4-carbonyl)phenyl]piperidine-4-carboxamide
CID 45020582
1-[(4-chloro-2-fluorophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 99826811
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 43928321
N-[2-(azepane-1-carbonyl)phenyl]-1-[(4-bromophenyl)methyl]piperidine-4-carboxamide
CID 38099889
1-[(4-chloro-2-fluorophenyl)methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 100683953
(3S)-1-[(2-chlorophenyl)methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-3-carboxamide
CID 93491921
(3R)-1-[(2-chlorophenyl)methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-3-carboxamide
CID 93491922
1-[(4-chloro-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)piperidine-4-carboxamide
CID 100684049
1-[(2,4-dichlorophenyl)methyl]-N-[2-(2-methylpropylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 43923491
1-[(4-chloro-2-fluorophenyl)methyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 100684708

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide (CID 100685326) is 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide is O=C(Nc1ccccc1C(=O)N1CCCC1)C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide?
The InChIKey is UZRCCCCGKMNGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3O2/c25-19-8-7-18(21(26)15-19)16-28-13-9-17(10-14-28)23(30)27-22-6-2-1-5-20(22)24(31)29-11-3-4-12-29/h1-2,5-8,15,17H,3-4,9-14,16H2,(H,27,30).
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide?
1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide has a molecular weight of 443.95 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 100685326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).