cis-(1S,2R)-2-[[2-[4-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol

C28H24ClF3N6O2 — CID 166557104

IUPACcis-(1S,2R)-2-[[2-[4-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
SMILESCn1cnnc1-c1cc(Cl)ccc1-c1ccnc(-c2nc3cc(CN[C@@H]4CCC[C@@H]4O)cc(C(F)(F)F)c3o2)c1
InChIInChI=1S/C28H24ClF3N6O2/c1-38-14-35-37-26(38)19-12-17(29)5-6-18(19)16-7-8-33-23(11-16)27-36-22-10-15(13-34-21-3-2-4-24(21)39)9-20(25(22)40-27)28(30,31)32/h5-12,14,21,24,34,39H,2-4,13H2,1H3/t21-,24+/m1/s1
InChIKeyWDQYXRCAOIOTJY-QPPBQGQZSA-N
MW568.99 g/mol
LogP6.03
Rot. Bonds6

About cis-(1S,2R)-2-[[2-[4-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol

cis-(1S,2R)-2-[[2-[4-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol (PubChem CID 166557104) has the molecular formula C28H24ClF3N6O2 and a molecular weight of 568.99 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[2-[4-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[2-[4-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
PubChem CID166557104
Molecular FormulaC28H24ClF3N6O2
Molecular Weight568.99 g/mol
Exact Mass568.16
IUPAC Namecis-(1S,2R)-2-[[2-[4-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
SMILESCn1cnnc1-c1cc(Cl)ccc1-c1ccnc(-c2nc3cc(CN[C@@H]4CCC[C@@H]4O)cc(C(F)(F)F)c3o2)c1
InChIInChI=1S/C28H24ClF3N6O2/c1-38-14-35-37-26(38)19-12-17(29)5-6-18(19)16-7-8-33-23(11-16)27-36-22-10-15(13-34-21-3-2-4-24(21)39)9-20(25(22)40-27)28(30,31)32/h5-12,14,21,24,34,39H,2-4,13H2,1H3/t21-,24+/m1/s1
InChIKeyWDQYXRCAOIOTJY-QPPBQGQZSA-N
XLogP6.03
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.99
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze cis-(1S,2R)-2-[[2-[4-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[2-[4-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?
The IUPAC name of cis-(1S,2R)-2-[[2-[4-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol (CID 166557104) is cis-(1S,2R)-2-[[2-[4-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol.
What is the SMILES notation for cis-(1S,2R)-2-[[2-[4-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?
The canonical SMILES for cis-(1S,2R)-2-[[2-[4-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol is Cn1cnnc1-c1cc(Cl)ccc1-c1ccnc(-c2nc3cc(CN[C@@H]4CCC[C@@H]4O)cc(C(F)(F)F)c3o2)c1.
What is the InChIKey of cis-(1S,2R)-2-[[2-[4-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?
The InChIKey is WDQYXRCAOIOTJY-QPPBQGQZSA-N. The full InChI is InChI=1S/C28H24ClF3N6O2/c1-38-14-35-37-26(38)19-12-17(29)5-6-18(19)16-7-8-33-23(11-16)27-36-22-10-15(13-34-21-3-2-4-24(21)39)9-20(25(22)40-27)28(30,31)32/h5-12,14,21,24,34,39H,2-4,13H2,1H3/t21-,24+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[2-[4-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?
cis-(1S,2R)-2-[[2-[4-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol has a molecular weight of 568.99 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[2-[4-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol is sourced from PubChem (CID 166557104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).