N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-(methanesulfonamido)-N-pyridin-3-ylbenzamide

C27H29FN4O4S — CID 19689835

IUPACN-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-(methanesulfonamido)-N-pyridin-3-ylbenzamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2cccnc2)cc1
InChIInChI=1S/C27H29FN4O4S/c1-37(35,36)30-24-10-6-22(7-11-24)27(34)32(25-3-2-14-29-19-25)18-17-31-15-12-21(13-16-31)26(33)20-4-8-23(28)9-5-20/h2-11,14,19,21,30H,12-13,15-18H2,1H3
InChIKeyKGELPBLLVOAWJI-UHFFFAOYSA-N
MW524.62 g/mol
LogP3.83
Rot. Bonds9

About N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-(methanesulfonamido)-N-pyridin-3-ylbenzamide

N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-(methanesulfonamido)-N-pyridin-3-ylbenzamide (PubChem CID 19689835) has the molecular formula C27H29FN4O4S and a molecular weight of 524.62 g/mol. Its IUPAC name is N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-(methanesulfonamido)-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-(methanesulfonamido)-N-pyridin-3-ylbenzamide
PubChem CID19689835
Molecular FormulaC27H29FN4O4S
Molecular Weight524.62 g/mol
Exact Mass524.19
IUPAC NameN-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-(methanesulfonamido)-N-pyridin-3-ylbenzamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2cccnc2)cc1
InChIInChI=1S/C27H29FN4O4S/c1-37(35,36)30-24-10-6-22(7-11-24)27(34)32(25-3-2-14-29-19-25)18-17-31-15-12-21(13-16-31)26(33)20-4-8-23(28)9-5-20/h2-11,14,19,21,30H,12-13,15-18H2,1H3
InChIKeyKGELPBLLVOAWJI-UHFFFAOYSA-N
XLogP3.83
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-(methanesulfonamido)-N-pyridin-3-ylbenzamide?
The IUPAC name of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-(methanesulfonamido)-N-pyridin-3-ylbenzamide (CID 19689835) is N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-(methanesulfonamido)-N-pyridin-3-ylbenzamide.
What is the SMILES notation for N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-(methanesulfonamido)-N-pyridin-3-ylbenzamide?
The canonical SMILES for N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-(methanesulfonamido)-N-pyridin-3-ylbenzamide is CS(=O)(=O)Nc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2cccnc2)cc1.
What is the InChIKey of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-(methanesulfonamido)-N-pyridin-3-ylbenzamide?
The InChIKey is KGELPBLLVOAWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4S/c1-37(35,36)30-24-10-6-22(7-11-24)27(34)32(25-3-2-14-29-19-25)18-17-31-15-12-21(13-16-31)26(33)20-4-8-23(28)9-5-20/h2-11,14,19,21,30H,12-13,15-18H2,1H3.
What are the key properties of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-(methanesulfonamido)-N-pyridin-3-ylbenzamide?
N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-(methanesulfonamido)-N-pyridin-3-ylbenzamide has a molecular weight of 524.62 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-(methanesulfonamido)-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 19689835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).