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

C31H29F2N5O2 — CID 166556292

IUPACcis-(1S,2R)-2-[[2-[3-cyclopropyl-5-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(-c2nc3cc(CN[C@@H]4CCC[C@@H]4O)cc(F)c3o2)cc(C2CC2)c1
InChIInChI=1S/C31H29F2N5O2/c1-38-16-35-37-30(38)24-14-22(32)7-8-23(24)20-11-19(18-5-6-18)12-21(13-20)31-36-27-10-17(9-25(33)29(27)40-31)15-34-26-3-2-4-28(26)39/h7-14,16,18,26,28,34,39H,2-6,15H2,1H3/t26-,28+/m1/s1
InChIKeyYATFOXVJYHIVBR-IAPPQJPRSA-N
MW541.60 g/mol
LogP6.12
Rot. Bonds7

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

cis-(1S,2R)-2-[[2-[3-cyclopropyl-5-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol (PubChem CID 166556292) has the molecular formula C31H29F2N5O2 and a molecular weight of 541.60 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[2-[3-cyclopropyl-5-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[2-[3-cyclopropyl-5-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
PubChem CID166556292
Molecular FormulaC31H29F2N5O2
Molecular Weight541.60 g/mol
Exact Mass541.23
IUPAC Namecis-(1S,2R)-2-[[2-[3-cyclopropyl-5-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(-c2nc3cc(CN[C@@H]4CCC[C@@H]4O)cc(F)c3o2)cc(C2CC2)c1
InChIInChI=1S/C31H29F2N5O2/c1-38-16-35-37-30(38)24-14-22(32)7-8-23(24)20-11-19(18-5-6-18)12-21(13-20)31-36-27-10-17(9-25(33)29(27)40-31)15-34-26-3-2-4-28(26)39/h7-14,16,18,26,28,34,39H,2-6,15H2,1H3/t26-,28+/m1/s1
InChIKeyYATFOXVJYHIVBR-IAPPQJPRSA-N
XLogP6.12
TPSA89.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze cis-(1S,2R)-2-[[2-[3-cyclopropyl-5-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-fluoro-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-[3-cyclopropyl-5-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?
The IUPAC name of cis-(1S,2R)-2-[[2-[3-cyclopropyl-5-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol (CID 166556292) is cis-(1S,2R)-2-[[2-[3-cyclopropyl-5-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol.
What is the SMILES notation for cis-(1S,2R)-2-[[2-[3-cyclopropyl-5-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?
The canonical SMILES for cis-(1S,2R)-2-[[2-[3-cyclopropyl-5-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol is Cn1cnnc1-c1cc(F)ccc1-c1cc(-c2nc3cc(CN[C@@H]4CCC[C@@H]4O)cc(F)c3o2)cc(C2CC2)c1.
What is the InChIKey of cis-(1S,2R)-2-[[2-[3-cyclopropyl-5-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?
The InChIKey is YATFOXVJYHIVBR-IAPPQJPRSA-N. The full InChI is InChI=1S/C31H29F2N5O2/c1-38-16-35-37-30(38)24-14-22(32)7-8-23(24)20-11-19(18-5-6-18)12-21(13-20)31-36-27-10-17(9-25(33)29(27)40-31)15-34-26-3-2-4-28(26)39/h7-14,16,18,26,28,34,39H,2-6,15H2,1H3/t26-,28+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[2-[3-cyclopropyl-5-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?
cis-(1S,2R)-2-[[2-[3-cyclopropyl-5-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol has a molecular weight of 541.60 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[2-[3-cyclopropyl-5-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol is sourced from PubChem (CID 166556292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).