2-[(3R,4R)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

C22H34F4N6O2 — CID 156872275

IUPAC2-[(3R,4R)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCCN(CC1CCC(C(F)(F)F)CC1)c1ncnc(NC[C@H]2CCN(CC(N)=O)C[C@@H]2O)c1F
InChIInChI=1S/C22H34F4N6O2/c1-2-32(10-14-3-5-16(6-4-14)22(24,25)26)21-19(23)20(29-13-30-21)28-9-15-7-8-31(11-17(15)33)12-18(27)34/h13-17,33H,2-12H2,1H3,(H2,27,34)(H,28,29,30)/t14?,15-,16?,17+/m1/s1
InChIKeyVRNXZSDWPWBJEX-MYBQVCMBSA-N
MW490.55 g/mol
LogP2.39
Rot. Bonds9

About 2-[(3R,4R)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

2-[(3R,4R)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156872275) has the molecular formula C22H34F4N6O2 and a molecular weight of 490.55 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3R,4R)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
PubChem CID156872275
Molecular FormulaC22H34F4N6O2
Molecular Weight490.55 g/mol
Exact Mass490.27
IUPAC Name2-[(3R,4R)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCCN(CC1CCC(C(F)(F)F)CC1)c1ncnc(NC[C@H]2CCN(CC(N)=O)C[C@@H]2O)c1F
InChIInChI=1S/C22H34F4N6O2/c1-2-32(10-14-3-5-16(6-4-14)22(24,25)26)21-19(23)20(29-13-30-21)28-9-15-7-8-31(11-17(15)33)12-18(27)34/h13-17,33H,2-12H2,1H3,(H2,27,34)(H,28,29,30)/t14?,15-,16?,17+/m1/s1
InChIKeyVRNXZSDWPWBJEX-MYBQVCMBSA-N
XLogP2.39
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The IUPAC name of 2-[(3R,4R)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156872275) is 2-[(3R,4R)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3R,4R)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The canonical SMILES for 2-[(3R,4R)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is CCN(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-[(3R,4R)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The InChIKey is VRNXZSDWPWBJEX-MYBQVCMBSA-N. The full InChI is InChI=1S/C22H34F4N6O2/c1-2-32(10-14-3-5-16(6-4-14)22(24,25)26)21-19(23)20(29-13-30-21)28-9-15-7-8-31(11-17(15)33)12-18(27)34/h13-17,33H,2-12H2,1H3,(H2,27,34)(H,28,29,30)/t14?,15-,16?,17+/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
2-[(3R,4R)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 490.55 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156872275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).