methyl 2-[(3S,4S)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate

C27H32ClF3N4O5 — CID 90175609

IUPACmethyl 2-[(3S,4S)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate
SMILESCOCC1CN(c2cc(OC)ncc2Cl)CCC1Oc1ccc(N2N=C(C(F)(F)F)[C@@H](C)[C@@H]2CC(=O)OC)cc1
InChIInChI=1S/C27H32ClF3N4O5/c1-16-21(12-25(36)39-4)35(33-26(16)27(29,30)31)18-5-7-19(8-6-18)40-23-9-10-34(14-17(23)15-37-2)22-11-24(38-3)32-13-20(22)28/h5-8,11,13,16-17,21,23H,9-10,12,14-15H2,1-4H3/t16-,17?,21-,23?/m0/s1
InChIKeyNSQFOJKNZXRXHO-IKKVGFQPSA-N
MW585.02 g/mol
LogP4.97
Rot. Bonds9

About methyl 2-[(3S,4S)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate

methyl 2-[(3S,4S)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate (PubChem CID 90175609) has the molecular formula C27H32ClF3N4O5 and a molecular weight of 585.02 g/mol. Its IUPAC name is methyl 2-[(3S,4S)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate
PubChem CID90175609
Molecular FormulaC27H32ClF3N4O5
Molecular Weight585.02 g/mol
Exact Mass584.20
IUPAC Namemethyl 2-[(3S,4S)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate
SMILESCOCC1CN(c2cc(OC)ncc2Cl)CCC1Oc1ccc(N2N=C(C(F)(F)F)[C@@H](C)[C@@H]2CC(=O)OC)cc1
InChIInChI=1S/C27H32ClF3N4O5/c1-16-21(12-25(36)39-4)35(33-26(16)27(29,30)31)18-5-7-19(8-6-18)40-23-9-10-34(14-17(23)15-37-2)22-11-24(38-3)32-13-20(22)28/h5-8,11,13,16-17,21,23H,9-10,12,14-15H2,1-4H3/t16-,17?,21-,23?/m0/s1
InChIKeyNSQFOJKNZXRXHO-IKKVGFQPSA-N
XLogP4.97
TPSA85.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.02
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(3S,4S)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4S)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4S)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate (CID 90175609) is methyl 2-[(3S,4S)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4S)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4S)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate is COCC1CN(c2cc(OC)ncc2Cl)CCC1Oc1ccc(N2N=C(C(F)(F)F)[C@@H](C)[C@@H]2CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[(3S,4S)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate?
The InChIKey is NSQFOJKNZXRXHO-IKKVGFQPSA-N. The full InChI is InChI=1S/C27H32ClF3N4O5/c1-16-21(12-25(36)39-4)35(33-26(16)27(29,30)31)18-5-7-19(8-6-18)40-23-9-10-34(14-17(23)15-37-2)22-11-24(38-3)32-13-20(22)28/h5-8,11,13,16-17,21,23H,9-10,12,14-15H2,1-4H3/t16-,17?,21-,23?/m0/s1.
What are the key properties of methyl 2-[(3S,4S)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate?
methyl 2-[(3S,4S)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate has a molecular weight of 585.02 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4S)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate is sourced from PubChem (CID 90175609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).