(3R,4R)-1-benzyl-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol

C27H37F4N5O2 — CID 175842447

IUPAC(3R,4R)-1-benzyl-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)CCN(Cc3ccccc3)C[C@H]2O)c1F
InChIInChI=1S/C27H37F4N5O2/c1-2-36(15-20-8-10-21(11-9-20)27(29,30)31)25-23(28)24(33-18-34-25)32-17-26(38)12-13-35(16-22(26)37)14-19-6-4-3-5-7-19/h3-7,18,20-22,37-38H,2,8-17H2,1H3,(H,32,33,34)/t20?,21?,22-,26-/m1/s1
InChIKeyJKYVXUAUIRJWGE-CIFGUPKKSA-N
MW539.62 g/mol
LogP4.22
Rot. Bonds9

About (3R,4R)-1-benzyl-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol

(3R,4R)-1-benzyl-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol (PubChem CID 175842447) has the molecular formula C27H37F4N5O2 and a molecular weight of 539.62 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol.

Molecular Properties

Compound Name(3R,4R)-1-benzyl-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol
PubChem CID175842447
Molecular FormulaC27H37F4N5O2
Molecular Weight539.62 g/mol
Exact Mass539.29
IUPAC Name(3R,4R)-1-benzyl-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)CCN(Cc3ccccc3)C[C@H]2O)c1F
InChIInChI=1S/C27H37F4N5O2/c1-2-36(15-20-8-10-21(11-9-20)27(29,30)31)25-23(28)24(33-18-34-25)32-17-26(38)12-13-35(16-22(26)37)14-19-6-4-3-5-7-19/h3-7,18,20-22,37-38H,2,8-17H2,1H3,(H,32,33,34)/t20?,21?,22-,26-/m1/s1
InChIKeyJKYVXUAUIRJWGE-CIFGUPKKSA-N
XLogP4.22
TPSA84.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,4R)-1-benzyl-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

2-[(3R,4R)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872275
tert-butyl N-[[(3R,4S)-1-benzyl-3,4-dihydroxypiperidin-4-yl]methyl]carbamate
CID 125130365
2-[4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 166771452
1-[4-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one
CID 165077153
(3R,4S)-1-benzyl-4-methylpiperidine-3,4-diol
CID 69059860
6-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)-5-nitro-N-propylpyrimidin-4-amine
CID 3747252
2-[(3S)-4-[[[6-[(2,6-dichlorophenyl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156511790
6-benzyl-6-azaspiro[2.5]octan-8-ol
CID 66783213
N-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-N'-ethyl-N'-(3-methylphenyl)ethane-1,2-diamine
CID 3336142
(3S,4S)-1-benzyl-4-[(dimethylamino)methyl]piperidin-3-ol
CID 129427984
N-(1-benzylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 78038889
2-(1-benzylpiperidin-3-yl)-1,1,1-trifluoropropan-2-ol
CID 83982590

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol?
The IUPAC name of (3R,4R)-1-benzyl-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol (CID 175842447) is (3R,4R)-1-benzyl-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol.
What is the SMILES notation for (3R,4R)-1-benzyl-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol?
The canonical SMILES for (3R,4R)-1-benzyl-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)CCN(Cc3ccccc3)C[C@H]2O)c1F.
What is the InChIKey of (3R,4R)-1-benzyl-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol?
The InChIKey is JKYVXUAUIRJWGE-CIFGUPKKSA-N. The full InChI is InChI=1S/C27H37F4N5O2/c1-2-36(15-20-8-10-21(11-9-20)27(29,30)31)25-23(28)24(33-18-34-25)32-17-26(38)12-13-35(16-22(26)37)14-19-6-4-3-5-7-19/h3-7,18,20-22,37-38H,2,8-17H2,1H3,(H,32,33,34)/t20?,21?,22-,26-/m1/s1.
What are the key properties of (3R,4R)-1-benzyl-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol?
(3R,4R)-1-benzyl-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol has a molecular weight of 539.62 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-benzyl-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol is sourced from PubChem (CID 175842447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).