About N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]amino]acetamide
N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]amino]acetamide (PubChem CID 10129135) has the molecular formula C31H32ClF4N3O2
and a molecular weight of 590.06 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]amino]acetamide.
Molecular Properties
| Compound Name | N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]amino]acetamide |
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| PubChem CID | 10129135 |
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| Molecular Formula | C31H32ClF4N3O2 |
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| Molecular Weight | 590.06 g/mol |
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| Exact Mass | 589.21 |
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| IUPAC Name | N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]amino]acetamide |
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| SMILES | O=C(CNC1(c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1 |
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| InChI | InChI=1S/C31H32ClF4N3O2/c32-27-19-24(12-13-28(27)33)38-29(40)20-37-30(14-16-39(17-15-30)25-5-1-2-6-25)23-10-8-21(9-11-23)22-4-3-7-26(18-22)41-31(34,35)36/h3-4,7-13,18-19,25,37H,1-2,5-6,14-17,20H2,(H,38,40) |
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| InChIKey | KQEZVNVONIRPFK-UHFFFAOYSA-N |
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| XLogP | 7.51 |
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| TPSA | 53.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 590.06 |
| LogP ≤ 5 | 7.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]amino]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]amino]acetamide (CID 10129135) is N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]amino]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]amino]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]amino]acetamide is O=C(CNC1(c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]amino]acetamide?
The InChIKey is KQEZVNVONIRPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF4N3O2/c32-27-19-24(12-13-28(27)33)38-29(40)20-37-30(14-16-39(17-15-30)25-5-1-2-6-25)23-10-8-21(9-11-23)22-4-3-7-26(18-22)41-31(34,35)36/h3-4,7-13,18-19,25,37H,1-2,5-6,14-17,20H2,(H,38,40).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]amino]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]amino]acetamide has a molecular weight of 590.06 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]amino]acetamide is sourced from PubChem (CID 10129135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).