4-[1-(4-fluorophenyl)cyclopentyl]-N-methyl-N-(2-phenylethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

C29H33FN4O — CID 161120554

IUPAC4-[1-(4-fluorophenyl)cyclopentyl]-N-methyl-N-(2-phenylethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
SMILESCN(CCc1ccccc1)C(=O)c1cnc(N2CCCC2)nc1C1(c2ccc(F)cc2)CCCC1
InChIInChI=1S/C29H33FN4O/c1-33(20-15-22-9-3-2-4-10-22)27(35)25-21-31-28(34-18-7-8-19-34)32-26(25)29(16-5-6-17-29)23-11-13-24(30)14-12-23/h2-4,9-14,21H,5-8,15-20H2,1H3
InChIKeyUKWWQYMLAPQQQS-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.39
Rot. Bonds7

About 4-[1-(4-fluorophenyl)cyclopentyl]-N-methyl-N-(2-phenylethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

4-[1-(4-fluorophenyl)cyclopentyl]-N-methyl-N-(2-phenylethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide (PubChem CID 161120554) has the molecular formula C29H33FN4O and a molecular weight of 472.61 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)cyclopentyl]-N-methyl-N-(2-phenylethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)cyclopentyl]-N-methyl-N-(2-phenylethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
PubChem CID161120554
Molecular FormulaC29H33FN4O
Molecular Weight472.61 g/mol
Exact Mass472.26
IUPAC Name4-[1-(4-fluorophenyl)cyclopentyl]-N-methyl-N-(2-phenylethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
SMILESCN(CCc1ccccc1)C(=O)c1cnc(N2CCCC2)nc1C1(c2ccc(F)cc2)CCCC1
InChIInChI=1S/C29H33FN4O/c1-33(20-15-22-9-3-2-4-10-22)27(35)25-21-31-28(34-18-7-8-19-34)32-26(25)29(16-5-6-17-29)23-11-13-24(30)14-12-23/h2-4,9-14,21H,5-8,15-20H2,1H3
InChIKeyUKWWQYMLAPQQQS-UHFFFAOYSA-N
XLogP5.39
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)cyclopentyl]-N-methyl-N-(2-phenylethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide?
The IUPAC name of 4-[1-(4-fluorophenyl)cyclopentyl]-N-methyl-N-(2-phenylethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide (CID 161120554) is 4-[1-(4-fluorophenyl)cyclopentyl]-N-methyl-N-(2-phenylethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[1-(4-fluorophenyl)cyclopentyl]-N-methyl-N-(2-phenylethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[1-(4-fluorophenyl)cyclopentyl]-N-methyl-N-(2-phenylethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide is CN(CCc1ccccc1)C(=O)c1cnc(N2CCCC2)nc1C1(c2ccc(F)cc2)CCCC1.
What is the InChIKey of 4-[1-(4-fluorophenyl)cyclopentyl]-N-methyl-N-(2-phenylethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide?
The InChIKey is UKWWQYMLAPQQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O/c1-33(20-15-22-9-3-2-4-10-22)27(35)25-21-31-28(34-18-7-8-19-34)32-26(25)29(16-5-6-17-29)23-11-13-24(30)14-12-23/h2-4,9-14,21H,5-8,15-20H2,1H3.
What are the key properties of 4-[1-(4-fluorophenyl)cyclopentyl]-N-methyl-N-(2-phenylethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide?
4-[1-(4-fluorophenyl)cyclopentyl]-N-methyl-N-(2-phenylethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide has a molecular weight of 472.61 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)cyclopentyl]-N-methyl-N-(2-phenylethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 161120554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).