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

C29H26F3N5O2 — CID 166556694

IUPACcis-(1S,2R)-2-[[7-(difluoromethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
SMILESCn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3cc(CN[C@@H]4CCC[C@@H]4O)cc(C(F)F)c3o2)c1
InChIInChI=1S/C29H26F3N5O2/c1-37-15-34-36-28(37)21-13-19(30)8-9-20(21)17-4-2-5-18(12-17)29-35-24-11-16(10-22(27(31)32)26(24)39-29)14-33-23-6-3-7-25(23)38/h2,4-5,8-13,15,23,25,27,33,38H,3,6-7,14H2,1H3/t23-,25+/m1/s1
InChIKeyVQPIKEYEVLXKLH-NOZRDPDXSA-N
MW533.55 g/mol
LogP6.04
Rot. Bonds7

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

cis-(1S,2R)-2-[[7-(difluoromethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol (PubChem CID 166556694) has the molecular formula C29H26F3N5O2 and a molecular weight of 533.55 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[7-(difluoromethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[7-(difluoromethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
PubChem CID166556694
Molecular FormulaC29H26F3N5O2
Molecular Weight533.55 g/mol
Exact Mass533.20
IUPAC Namecis-(1S,2R)-2-[[7-(difluoromethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
SMILESCn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3cc(CN[C@@H]4CCC[C@@H]4O)cc(C(F)F)c3o2)c1
InChIInChI=1S/C29H26F3N5O2/c1-37-15-34-36-28(37)21-13-19(30)8-9-20(21)17-4-2-5-18(12-17)29-35-24-11-16(10-22(27(31)32)26(24)39-29)14-33-23-6-3-7-25(23)38/h2,4-5,8-13,15,23,25,27,33,38H,3,6-7,14H2,1H3/t23-,25+/m1/s1
InChIKeyVQPIKEYEVLXKLH-NOZRDPDXSA-N
XLogP6.04
TPSA89.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze cis-(1S,2R)-2-[[7-(difluoromethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-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-[[7-(difluoromethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?
The IUPAC name of cis-(1S,2R)-2-[[7-(difluoromethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol (CID 166556694) is cis-(1S,2R)-2-[[7-(difluoromethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol.
What is the SMILES notation for cis-(1S,2R)-2-[[7-(difluoromethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?
The canonical SMILES for cis-(1S,2R)-2-[[7-(difluoromethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol is Cn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3cc(CN[C@@H]4CCC[C@@H]4O)cc(C(F)F)c3o2)c1.
What is the InChIKey of cis-(1S,2R)-2-[[7-(difluoromethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?
The InChIKey is VQPIKEYEVLXKLH-NOZRDPDXSA-N. The full InChI is InChI=1S/C29H26F3N5O2/c1-37-15-34-36-28(37)21-13-19(30)8-9-20(21)17-4-2-5-18(12-17)29-35-24-11-16(10-22(27(31)32)26(24)39-29)14-33-23-6-3-7-25(23)38/h2,4-5,8-13,15,23,25,27,33,38H,3,6-7,14H2,1H3/t23-,25+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[7-(difluoromethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?
cis-(1S,2R)-2-[[7-(difluoromethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol has a molecular weight of 533.55 g/mol, XLogP of 6.04, 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-[[7-(difluoromethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol is sourced from PubChem (CID 166556694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).