N-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]cyclopentanecarboxamide

C28H27BrClN3O — CID 69351469

IUPACN-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]cyclopentanecarboxamide
SMILESCC(C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1)N(C(=O)C1CCCC1)c1cncc(Br)c1
InChIInChI=1S/C28H27BrClN3O/c1-19(33(26-15-24(29)17-32-18-26)28(34)22-6-2-3-7-22)27(14-20-9-11-25(30)12-10-20)23-8-4-5-21(13-23)16-31/h4-5,8-13,15,17-19,22,27H,2-3,6-7,14H2,1H3
InChIKeyHWCORKKNWBEXOL-UHFFFAOYSA-N
MW536.90 g/mol
LogP7.31
Rot. Bonds7

About N-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]cyclopentanecarboxamide

N-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]cyclopentanecarboxamide (PubChem CID 69351469) has the molecular formula C28H27BrClN3O and a molecular weight of 536.90 g/mol. Its IUPAC name is N-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]cyclopentanecarboxamide
PubChem CID69351469
Molecular FormulaC28H27BrClN3O
Molecular Weight536.90 g/mol
Exact Mass535.10
IUPAC NameN-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]cyclopentanecarboxamide
SMILESCC(C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1)N(C(=O)C1CCCC1)c1cncc(Br)c1
InChIInChI=1S/C28H27BrClN3O/c1-19(33(26-15-24(29)17-32-18-26)28(34)22-6-2-3-7-22)27(14-20-9-11-25(30)12-10-20)23-8-4-5-21(13-23)16-31/h4-5,8-13,15,17-19,22,27H,2-3,6-7,14H2,1H3
InChIKeyHWCORKKNWBEXOL-UHFFFAOYSA-N
XLogP7.31
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.90
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]cyclopentanecarboxamide?
The IUPAC name of N-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]cyclopentanecarboxamide (CID 69351469) is N-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]cyclopentanecarboxamide?
The canonical SMILES for N-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]cyclopentanecarboxamide is CC(C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1)N(C(=O)C1CCCC1)c1cncc(Br)c1.
What is the InChIKey of N-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]cyclopentanecarboxamide?
The InChIKey is HWCORKKNWBEXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrClN3O/c1-19(33(26-15-24(29)17-32-18-26)28(34)22-6-2-3-7-22)27(14-20-9-11-25(30)12-10-20)23-8-4-5-21(13-23)16-31/h4-5,8-13,15,17-19,22,27H,2-3,6-7,14H2,1H3.
What are the key properties of N-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]cyclopentanecarboxamide?
N-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]cyclopentanecarboxamide has a molecular weight of 536.90 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]cyclopentanecarboxamide is sourced from PubChem (CID 69351469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).