(5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C21H29F2N5O2 — CID 135963716

IUPAC(5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1cc(CN2CCC[C@H]([C@@H]3C[C@H](C(F)F)n4ncnc4N3)C2)ccc1OC
InChIInChI=1S/C21H29F2N5O2/c1-3-30-19-9-14(6-7-18(19)29-2)11-27-8-4-5-15(12-27)16-10-17(20(22)23)28-21(26-16)24-13-25-28/h6-7,9,13,15-17,20H,3-5,8,10-12H2,1-2H3,(H,24,25,26)/t15-,16-,17+/m0/s1
InChIKeyRJCCUZDTZHGAEX-YESZJQIVSA-N
MW421.49 g/mol
LogP3.59
Rot. Bonds7

About (5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 135963716) has the molecular formula C21H29F2N5O2 and a molecular weight of 421.49 g/mol. Its IUPAC name is (5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID135963716
Molecular FormulaC21H29F2N5O2
Molecular Weight421.49 g/mol
Exact Mass421.23
IUPAC Name(5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1cc(CN2CCC[C@H]([C@@H]3C[C@H](C(F)F)n4ncnc4N3)C2)ccc1OC
InChIInChI=1S/C21H29F2N5O2/c1-3-30-19-9-14(6-7-18(19)29-2)11-27-8-4-5-15(12-27)16-10-17(20(22)23)28-21(26-16)24-13-25-28/h6-7,9,13,15-17,20H,3-5,8,10-12H2,1-2H3,(H,24,25,26)/t15-,16-,17+/m0/s1
InChIKeyRJCCUZDTZHGAEX-YESZJQIVSA-N
XLogP3.59
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 135963716) is (5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCOc1cc(CN2CCC[C@H]([C@@H]3C[C@H](C(F)F)n4ncnc4N3)C2)ccc1OC.
What is the InChIKey of (5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is RJCCUZDTZHGAEX-YESZJQIVSA-N. The full InChI is InChI=1S/C21H29F2N5O2/c1-3-30-19-9-14(6-7-18(19)29-2)11-27-8-4-5-15(12-27)16-10-17(20(22)23)28-21(26-16)24-13-25-28/h6-7,9,13,15-17,20H,3-5,8,10-12H2,1-2H3,(H,24,25,26)/t15-,16-,17+/m0/s1.
What are the key properties of (5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 421.49 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135963716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).