N-[4-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide

C36H41FN6O3 — CID 59660578

IUPACN-[4-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide
SMILESCC(C)(C)CC(=O)N1CCN(c2nccc(Oc3ccc(NC(=O)c4cc(F)cc(N5CCCCC5)c4)c4ccccc34)n2)CC1
InChIInChI=1S/C36H41FN6O3/c1-36(2,3)24-33(44)42-17-19-43(20-18-42)35-38-14-13-32(40-35)46-31-12-11-30(28-9-5-6-10-29(28)31)39-34(45)25-21-26(37)23-27(22-25)41-15-7-4-8-16-41/h5-6,9-14,21-23H,4,7-8,15-20,24H2,1-3H3,(H,39,45)
InChIKeyWNKAJKIXFODMGI-UHFFFAOYSA-N
MW624.76 g/mol
LogP6.89
Rot. Bonds7

About N-[4-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide

N-[4-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide (PubChem CID 59660578) has the molecular formula C36H41FN6O3 and a molecular weight of 624.76 g/mol. Its IUPAC name is N-[4-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide
PubChem CID59660578
Molecular FormulaC36H41FN6O3
Molecular Weight624.76 g/mol
Exact Mass624.32
IUPAC NameN-[4-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide
SMILESCC(C)(C)CC(=O)N1CCN(c2nccc(Oc3ccc(NC(=O)c4cc(F)cc(N5CCCCC5)c4)c4ccccc34)n2)CC1
InChIInChI=1S/C36H41FN6O3/c1-36(2,3)24-33(44)42-17-19-43(20-18-42)35-38-14-13-32(40-35)46-31-12-11-30(28-9-5-6-10-29(28)31)39-34(45)25-21-26(37)23-27(22-25)41-15-7-4-8-16-41/h5-6,9-14,21-23H,4,7-8,15-20,24H2,1-3H3,(H,39,45)
InChIKeyWNKAJKIXFODMGI-UHFFFAOYSA-N
XLogP6.89
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.76
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide?
The IUPAC name of N-[4-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide (CID 59660578) is N-[4-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[4-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide?
The canonical SMILES for N-[4-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide is CC(C)(C)CC(=O)N1CCN(c2nccc(Oc3ccc(NC(=O)c4cc(F)cc(N5CCCCC5)c4)c4ccccc34)n2)CC1.
What is the InChIKey of N-[4-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide?
The InChIKey is WNKAJKIXFODMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN6O3/c1-36(2,3)24-33(44)42-17-19-43(20-18-42)35-38-14-13-32(40-35)46-31-12-11-30(28-9-5-6-10-29(28)31)39-34(45)25-21-26(37)23-27(22-25)41-15-7-4-8-16-41/h5-6,9-14,21-23H,4,7-8,15-20,24H2,1-3H3,(H,39,45).
What are the key properties of N-[4-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide?
N-[4-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide has a molecular weight of 624.76 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide is sourced from PubChem (CID 59660578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).