ethyl 2-[4-[cyano-(5-methylpyrazol-1-yl)methyl]-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-4-yl]acetate

C25H29F3N4O4 — CID 151376407

IUPACethyl 2-[4-[cyano-(5-methylpyrazol-1-yl)methyl]-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1(C(C#N)n2nccc2C)CCN(C(=O)[C@](OC)(c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C25H29F3N4O4/c1-4-36-21(33)16-23(20(17-29)32-18(2)10-13-30-32)11-14-31(15-12-23)22(34)24(35-3,25(26,27)28)19-8-6-5-7-9-19/h5-10,13,20H,4,11-12,14-16H2,1-3H3/t20?,24-/m1/s1
InChIKeyORMNAKPQHMIURY-PIFIWZBESA-N
MW506.53 g/mol
LogP3.92
Rot. Bonds8

About ethyl 2-[4-[cyano-(5-methylpyrazol-1-yl)methyl]-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-4-yl]acetate

ethyl 2-[4-[cyano-(5-methylpyrazol-1-yl)methyl]-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-4-yl]acetate (PubChem CID 151376407) has the molecular formula C25H29F3N4O4 and a molecular weight of 506.53 g/mol. Its IUPAC name is ethyl 2-[4-[cyano-(5-methylpyrazol-1-yl)methyl]-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[cyano-(5-methylpyrazol-1-yl)methyl]-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-4-yl]acetate
PubChem CID151376407
Molecular FormulaC25H29F3N4O4
Molecular Weight506.53 g/mol
Exact Mass506.21
IUPAC Nameethyl 2-[4-[cyano-(5-methylpyrazol-1-yl)methyl]-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1(C(C#N)n2nccc2C)CCN(C(=O)[C@](OC)(c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C25H29F3N4O4/c1-4-36-21(33)16-23(20(17-29)32-18(2)10-13-30-32)11-14-31(15-12-23)22(34)24(35-3,25(26,27)28)19-8-6-5-7-9-19/h5-10,13,20H,4,11-12,14-16H2,1-3H3/t20?,24-/m1/s1
InChIKeyORMNAKPQHMIURY-PIFIWZBESA-N
XLogP3.92
TPSA97.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[cyano-(5-methylpyrazol-1-yl)methyl]-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[4-[cyano-(5-methylpyrazol-1-yl)methyl]-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-4-yl]acetate (CID 151376407) is ethyl 2-[4-[cyano-(5-methylpyrazol-1-yl)methyl]-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[cyano-(5-methylpyrazol-1-yl)methyl]-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[4-[cyano-(5-methylpyrazol-1-yl)methyl]-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-4-yl]acetate is CCOC(=O)CC1(C(C#N)n2nccc2C)CCN(C(=O)[C@](OC)(c2ccccc2)C(F)(F)F)CC1.
What is the InChIKey of ethyl 2-[4-[cyano-(5-methylpyrazol-1-yl)methyl]-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-4-yl]acetate?
The InChIKey is ORMNAKPQHMIURY-PIFIWZBESA-N. The full InChI is InChI=1S/C25H29F3N4O4/c1-4-36-21(33)16-23(20(17-29)32-18(2)10-13-30-32)11-14-31(15-12-23)22(34)24(35-3,25(26,27)28)19-8-6-5-7-9-19/h5-10,13,20H,4,11-12,14-16H2,1-3H3/t20?,24-/m1/s1.
What are the key properties of ethyl 2-[4-[cyano-(5-methylpyrazol-1-yl)methyl]-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-4-yl]acetate?
ethyl 2-[4-[cyano-(5-methylpyrazol-1-yl)methyl]-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-4-yl]acetate has a molecular weight of 506.53 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[cyano-(5-methylpyrazol-1-yl)methyl]-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-4-yl]acetate is sourced from PubChem (CID 151376407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).