2-[(3S)-1-[3-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid

C27H37F2N3O5 — CID 68566589

IUPAC2-[(3S)-1-[3-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCOc1ccc(C(=O)NC2C3CC4CC2CC(OC(F)F)(C4)C3)c(N2CCC[C@@H](CC(=O)O)C2)n1
InChIInChI=1S/C27H37F2N3O5/c1-2-8-36-21-6-5-20(24(30-21)32-7-3-4-16(15-32)11-22(33)34)25(35)31-23-18-9-17-10-19(23)14-27(12-17,13-18)37-26(28)29/h5-6,16-19,23,26H,2-4,7-15H2,1H3,(H,31,35)(H,33,34)/t16-,17?,18?,19?,23?,27?/m0/s1
InChIKeyAYVCTCANHAXUMZ-QATQZOJCSA-N
MW521.61 g/mol
LogP4.48
Rot. Bonds10

About 2-[(3S)-1-[3-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-1-[3-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 68566589) has the molecular formula C27H37F2N3O5 and a molecular weight of 521.61 g/mol. Its IUPAC name is 2-[(3S)-1-[3-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[3-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID68566589
Molecular FormulaC27H37F2N3O5
Molecular Weight521.61 g/mol
Exact Mass521.27
IUPAC Name2-[(3S)-1-[3-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCOc1ccc(C(=O)NC2C3CC4CC2CC(OC(F)F)(C4)C3)c(N2CCC[C@@H](CC(=O)O)C2)n1
InChIInChI=1S/C27H37F2N3O5/c1-2-8-36-21-6-5-20(24(30-21)32-7-3-4-16(15-32)11-22(33)34)25(35)31-23-18-9-17-10-19(23)14-27(12-17,13-18)37-26(28)29/h5-6,16-19,23,26H,2-4,7-15H2,1H3,(H,31,35)(H,33,34)/t16-,17?,18?,19?,23?,27?/m0/s1
InChIKeyAYVCTCANHAXUMZ-QATQZOJCSA-N
XLogP4.48
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[3-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[3-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid (CID 68566589) is 2-[(3S)-1-[3-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[3-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[3-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid is CCCOc1ccc(C(=O)NC2C3CC4CC2CC(OC(F)F)(C4)C3)c(N2CCC[C@@H](CC(=O)O)C2)n1.
What is the InChIKey of 2-[(3S)-1-[3-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is AYVCTCANHAXUMZ-QATQZOJCSA-N. The full InChI is InChI=1S/C27H37F2N3O5/c1-2-8-36-21-6-5-20(24(30-21)32-7-3-4-16(15-32)11-22(33)34)25(35)31-23-18-9-17-10-19(23)14-27(12-17,13-18)37-26(28)29/h5-6,16-19,23,26H,2-4,7-15H2,1H3,(H,31,35)(H,33,34)/t16-,17?,18?,19?,23?,27?/m0/s1.
What are the key properties of 2-[(3S)-1-[3-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[3-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 521.61 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[3-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 68566589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).