2-[(3S,4S)-4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

C21H32F4N6O2 — CID 164713039

IUPAC2-[(3S,4S)-4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCN(CC1CCC(C(F)(F)F)CC1)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F
InChIInChI=1S/C21H32F4N6O2/c1-30(9-13-2-4-15(5-3-13)21(23,24)25)20-18(22)19(28-12-29-20)27-8-14-6-7-31(10-16(14)32)11-17(26)33/h12-16,32H,2-11H2,1H3,(H2,26,33)(H,27,28,29)/t13?,14-,15?,16+/m0/s1
InChIKeyKFCROQASKYYUAJ-BHDPWAOGSA-N
MW476.52 g/mol
LogP2.00
Rot. Bonds8

About 2-[(3S,4S)-4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

2-[(3S,4S)-4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 164713039) has the molecular formula C21H32F4N6O2 and a molecular weight of 476.52 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
PubChem CID164713039
Molecular FormulaC21H32F4N6O2
Molecular Weight476.52 g/mol
Exact Mass476.25
IUPAC Name2-[(3S,4S)-4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCN(CC1CCC(C(F)(F)F)CC1)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F
InChIInChI=1S/C21H32F4N6O2/c1-30(9-13-2-4-15(5-3-13)21(23,24)25)20-18(22)19(28-12-29-20)27-8-14-6-7-31(10-16(14)32)11-17(26)33/h12-16,32H,2-11H2,1H3,(H2,26,33)(H,27,28,29)/t13?,14-,15?,16+/m0/s1
InChIKeyKFCROQASKYYUAJ-BHDPWAOGSA-N
XLogP2.00
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,4S)-4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The IUPAC name of 2-[(3S,4S)-4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 164713039) is 2-[(3S,4S)-4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3S,4S)-4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The canonical SMILES for 2-[(3S,4S)-4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is CN(CC1CCC(C(F)(F)F)CC1)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F.
What is the InChIKey of 2-[(3S,4S)-4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The InChIKey is KFCROQASKYYUAJ-BHDPWAOGSA-N. The full InChI is InChI=1S/C21H32F4N6O2/c1-30(9-13-2-4-15(5-3-13)21(23,24)25)20-18(22)19(28-12-29-20)27-8-14-6-7-31(10-16(14)32)11-17(26)33/h12-16,32H,2-11H2,1H3,(H2,26,33)(H,27,28,29)/t13?,14-,15?,16+/m0/s1.
What are the key properties of 2-[(3S,4S)-4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
2-[(3S,4S)-4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 476.52 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 164713039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).