(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol

C20H31F4N5O2 — CID 164713055

IUPAC(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol
SMILESCCN(CC1CCC(C(F)(F)F)CC1)c1ncnc(NC[C@@]2(O)CCNC[C@@H]2O)c1F
InChIInChI=1S/C20H31F4N5O2/c1-2-29(10-13-3-5-14(6-4-13)20(22,23)24)18-16(21)17(27-12-28-18)26-11-19(31)7-8-25-9-15(19)30/h12-15,25,30-31H,2-11H2,1H3,(H,26,27,28)/t13?,14?,15-,19-/m0/s1
InChIKeyFOXXVBDOVAHVLV-XRZUKUFWSA-N
MW449.49 g/mol
LogP2.31
Rot. Bonds7

About (3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol

(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol (PubChem CID 164713055) has the molecular formula C20H31F4N5O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is (3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol
PubChem CID164713055
Molecular FormulaC20H31F4N5O2
Molecular Weight449.49 g/mol
Exact Mass449.24
IUPAC Name(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol
SMILESCCN(CC1CCC(C(F)(F)F)CC1)c1ncnc(NC[C@@]2(O)CCNC[C@@H]2O)c1F
InChIInChI=1S/C20H31F4N5O2/c1-2-29(10-13-3-5-14(6-4-13)20(22,23)24)18-16(21)17(27-12-28-18)26-11-19(31)7-8-25-9-15(19)30/h12-15,25,30-31H,2-11H2,1H3,(H,26,27,28)/t13?,14?,15-,19-/m0/s1
InChIKeyFOXXVBDOVAHVLV-XRZUKUFWSA-N
XLogP2.31
TPSA93.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol with MolForge

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Related Compounds

US11613532, Example A6-1-1-2
CID 156872283
US11613532, Example AD-6-1
CID 156872302
US11613532, Example A6-7-1
CID 164713037
US11613532, Example A6-2-1
CID 164713039
US11613532, Example A6-5
CID 164713043
US11613532, Example A6-4-1
CID 164713050
US11613532, Example A6-3-1
CID 164713053
(3R,4R)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]piperidin-3-ol
CID 156497023
4-[[(5,6-Difluoropyrimidin-4-yl)amino]methyl]piperidin-3-ol
CID 156497026
tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate
CID 156511765
(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]piperidin-3-ol
CID 156511770
(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-ethylpiperidin-3-ol
CID 156519603

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol?
The IUPAC name of (3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol (CID 164713055) is (3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol.
What is the SMILES notation for (3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol?
The canonical SMILES for (3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol is CCN(CC1CCC(C(F)(F)F)CC1)c1ncnc(NC[C@@]2(O)CCNC[C@@H]2O)c1F.
What is the InChIKey of (3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol?
The InChIKey is FOXXVBDOVAHVLV-XRZUKUFWSA-N. The full InChI is InChI=1S/C20H31F4N5O2/c1-2-29(10-13-3-5-14(6-4-13)20(22,23)24)18-16(21)17(27-12-28-18)26-11-19(31)7-8-25-9-15(19)30/h12-15,25,30-31H,2-11H2,1H3,(H,26,27,28)/t13?,14?,15-,19-/m0/s1.
What are the key properties of (3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol?
(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol has a molecular weight of 449.49 g/mol, XLogP of 2.31, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol is sourced from PubChem (CID 164713055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).