6-chloro-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine

C18H16ClF6N3O2 — CID 58035098

IUPAC6-chloro-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)Oc1ccc([C@@H]2CCC[C@H](CNc3cc(Cl)nc(C(F)(F)F)n3)O2)cc1
InChIInChI=1S/C18H16ClF6N3O2/c19-14-8-15(28-16(27-14)17(20,21)22)26-9-12-2-1-3-13(29-12)10-4-6-11(7-5-10)30-18(23,24)25/h4-8,12-13H,1-3,9H2,(H,26,27,28)/t12-,13+/m1/s1
InChIKeyYFBKUOPMJBUVQD-OLZOCXBDSA-N
MW455.79 g/mol
LogP5.77
Rot. Bonds5

About 6-chloro-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine

6-chloro-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 58035098) has the molecular formula C18H16ClF6N3O2 and a molecular weight of 455.79 g/mol. Its IUPAC name is 6-chloro-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID58035098
Molecular FormulaC18H16ClF6N3O2
Molecular Weight455.79 g/mol
Exact Mass455.08
IUPAC Name6-chloro-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)Oc1ccc([C@@H]2CCC[C@H](CNc3cc(Cl)nc(C(F)(F)F)n3)O2)cc1
InChIInChI=1S/C18H16ClF6N3O2/c19-14-8-15(28-16(27-14)17(20,21)22)26-9-12-2-1-3-13(29-12)10-4-6-11(7-5-10)30-18(23,24)25/h4-8,12-13H,1-3,9H2,(H,26,27,28)/t12-,13+/m1/s1
InChIKeyYFBKUOPMJBUVQD-OLZOCXBDSA-N
XLogP5.77
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.79
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine (CID 58035098) is 6-chloro-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine is FC(F)(F)Oc1ccc([C@@H]2CCC[C@H](CNc3cc(Cl)nc(C(F)(F)F)n3)O2)cc1.
What is the InChIKey of 6-chloro-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is YFBKUOPMJBUVQD-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H16ClF6N3O2/c19-14-8-15(28-16(27-14)17(20,21)22)26-9-12-2-1-3-13(29-12)10-4-6-11(7-5-10)30-18(23,24)25/h4-8,12-13H,1-3,9H2,(H,26,27,28)/t12-,13+/m1/s1.
What are the key properties of 6-chloro-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine?
6-chloro-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 455.79 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 58035098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).