trans-(1R,3R)-3-[[6-[(4-ethyloxan-4-yl)methylamino]-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentan-1-ol

C18H27F3N4O2 — CID 167827041

IUPACtrans-(1R,3R)-3-[[6-[(4-ethyloxan-4-yl)methylamino]-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentan-1-ol
SMILESCCC1(CNc2cc(N[C@@H]3CC[C@@H](O)C3)nc(C(F)(F)F)n2)CCOCC1
InChIInChI=1S/C18H27F3N4O2/c1-2-17(5-7-27-8-6-17)11-22-14-10-15(23-12-3-4-13(26)9-12)25-16(24-14)18(19,20)21/h10,12-13,26H,2-9,11H2,1H3,(H2,22,23,24,25)/t12-,13-/m1/s1
InChIKeyLGBVSCGTTVLGCV-CHWSQXEVSA-N
MW388.43 g/mol
LogP3.44
Rot. Bonds6

About trans-(1R,3R)-3-[[6-[(4-ethyloxan-4-yl)methylamino]-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentan-1-ol

trans-(1R,3R)-3-[[6-[(4-ethyloxan-4-yl)methylamino]-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentan-1-ol (PubChem CID 167827041) has the molecular formula C18H27F3N4O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[6-[(4-ethyloxan-4-yl)methylamino]-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[6-[(4-ethyloxan-4-yl)methylamino]-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentan-1-ol
PubChem CID167827041
Molecular FormulaC18H27F3N4O2
Molecular Weight388.43 g/mol
Exact Mass388.21
IUPAC Nametrans-(1R,3R)-3-[[6-[(4-ethyloxan-4-yl)methylamino]-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentan-1-ol
SMILESCCC1(CNc2cc(N[C@@H]3CC[C@@H](O)C3)nc(C(F)(F)F)n2)CCOCC1
InChIInChI=1S/C18H27F3N4O2/c1-2-17(5-7-27-8-6-17)11-22-14-10-15(23-12-3-4-13(26)9-12)25-16(24-14)18(19,20)21/h10,12-13,26H,2-9,11H2,1H3,(H2,22,23,24,25)/t12-,13-/m1/s1
InChIKeyLGBVSCGTTVLGCV-CHWSQXEVSA-N
XLogP3.44
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[6-[(4-ethyloxan-4-yl)methylamino]-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentan-1-ol?
The IUPAC name of trans-(1R,3R)-3-[[6-[(4-ethyloxan-4-yl)methylamino]-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentan-1-ol (CID 167827041) is trans-(1R,3R)-3-[[6-[(4-ethyloxan-4-yl)methylamino]-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,3R)-3-[[6-[(4-ethyloxan-4-yl)methylamino]-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentan-1-ol?
The canonical SMILES for trans-(1R,3R)-3-[[6-[(4-ethyloxan-4-yl)methylamino]-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentan-1-ol is CCC1(CNc2cc(N[C@@H]3CC[C@@H](O)C3)nc(C(F)(F)F)n2)CCOCC1.
What is the InChIKey of trans-(1R,3R)-3-[[6-[(4-ethyloxan-4-yl)methylamino]-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentan-1-ol?
The InChIKey is LGBVSCGTTVLGCV-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H27F3N4O2/c1-2-17(5-7-27-8-6-17)11-22-14-10-15(23-12-3-4-13(26)9-12)25-16(24-14)18(19,20)21/h10,12-13,26H,2-9,11H2,1H3,(H2,22,23,24,25)/t12-,13-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[6-[(4-ethyloxan-4-yl)methylamino]-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentan-1-ol?
trans-(1R,3R)-3-[[6-[(4-ethyloxan-4-yl)methylamino]-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentan-1-ol has a molecular weight of 388.43 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[6-[(4-ethyloxan-4-yl)methylamino]-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 167827041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).