2-[(3R,4R)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide

C45H56F8N12O6 — CID 156500570

IUPAC2-[(3R,4R)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
SMILESCCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc(NC[C@@]2(O)CCN(CC(N)=O)C[C@H]2O)c1F.NC(=O)CN1CC[C@@](O)(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)[C@H](O)C1
InChIInChI=1S/C23H28F4N6O3.C22H28F4N6O3/c24-19-20(29-12-22(36)7-8-32(10-17(22)34)11-18(28)35)30-13-31-21(19)33(16-5-6-16)9-14-1-3-15(4-2-14)23(25,26)27;1-2-32(9-14-3-5-15(6-4-14)22(24,25)26)20-18(23)19(29-13-30-20)28-12-21(35)7-8-31(10-16(21)33)11-17(27)34/h1-4,13,16-17,34,36H,5-12H2,(H2,28,35)(H,29,30,31);3-6,13,16,33,35H,2,7-12H2,1H3,(H2,27,34)(H,28,29,30)/t17-,22-;16-,21+/m11/s1
InChIKeyDQYMPLPIMKTHCH-TWXDZJQMSA-N
MW1013.00 g/mol
LogP2.85
Rot. Bonds18

About 2-[(3R,4R)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide

2-[(3R,4R)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide (PubChem CID 156500570) has the molecular formula C45H56F8N12O6 and a molecular weight of 1013.00 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3R,4R)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
PubChem CID156500570
Molecular FormulaC45H56F8N12O6
Molecular Weight1013.00 g/mol
Exact Mass1012.43
IUPAC Name2-[(3R,4R)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
SMILESCCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc(NC[C@@]2(O)CCN(CC(N)=O)C[C@H]2O)c1F.NC(=O)CN1CC[C@@](O)(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)[C@H](O)C1
InChIInChI=1S/C23H28F4N6O3.C22H28F4N6O3/c24-19-20(29-12-22(36)7-8-32(10-17(22)34)11-18(28)35)30-13-31-21(19)33(16-5-6-16)9-14-1-3-15(4-2-14)23(25,26)27;1-2-32(9-14-3-5-15(6-4-14)22(24,25)26)20-18(23)19(29-13-30-20)28-12-21(35)7-8-31(10-16(21)33)11-17(27)34/h1-4,13,16-17,34,36H,5-12H2,(H2,28,35)(H,29,30,31);3-6,13,16,33,35H,2,7-12H2,1H3,(H2,27,34)(H,28,29,30)/t17-,22-;16-,21+/m11/s1
InChIKeyDQYMPLPIMKTHCH-TWXDZJQMSA-N
XLogP2.85
TPSA255.68 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.00
LogP ≤ 52.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 2-[(3R,4R)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide?
The IUPAC name of 2-[(3R,4R)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide (CID 156500570) is 2-[(3R,4R)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3R,4R)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide?
The canonical SMILES for 2-[(3R,4R)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide is CCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc(NC[C@@]2(O)CCN(CC(N)=O)C[C@H]2O)c1F.NC(=O)CN1CC[C@@](O)(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)[C@H](O)C1.
What is the InChIKey of 2-[(3R,4R)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide?
The InChIKey is DQYMPLPIMKTHCH-TWXDZJQMSA-N. The full InChI is InChI=1S/C23H28F4N6O3.C22H28F4N6O3/c24-19-20(29-12-22(36)7-8-32(10-17(22)34)11-18(28)35)30-13-31-21(19)33(16-5-6-16)9-14-1-3-15(4-2-14)23(25,26)27;1-2-32(9-14-3-5-15(6-4-14)22(24,25)26)20-18(23)19(29-13-30-20)28-12-21(35)7-8-31(10-16(21)33)11-17(27)34/h1-4,13,16-17,34,36H,5-12H2,(H2,28,35)(H,29,30,31);3-6,13,16,33,35H,2,7-12H2,1H3,(H2,27,34)(H,28,29,30)/t17-,22-;16-,21+/m11/s1.
What are the key properties of 2-[(3R,4R)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide?
2-[(3R,4R)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide has a molecular weight of 1013.00 g/mol, XLogP of 2.85, 18 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156500570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).