cis-(1R,2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxy-N-methylcyclopentan-1-amine

C31H29F4N5O2 — CID 166556219

IUPACcis-(1R,2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxy-N-methylcyclopentan-1-amine
SMILESCO[C@H]1CCC[C@H]1N(C)Cc1cc(C(F)(F)F)c2oc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)nc2c1
InChIInChI=1S/C31H29F4N5O2/c1-39(26-8-5-9-27(26)41-3)16-18-12-24(31(33,34)35)28-25(13-18)37-30(42-28)20-7-4-6-19(14-20)22-11-10-21(32)15-23(22)29-38-36-17-40(29)2/h4,6-7,10-15,17,26-27H,5,8-9,16H2,1-3H3/t26-,27+/m1/s1
InChIKeyXIFLEKQCQVRJJR-SXOMAYOGSA-N
MW579.60 g/mol
LogP7.11
Rot. Bonds7

About cis-(1R,2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxy-N-methylcyclopentan-1-amine

cis-(1R,2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxy-N-methylcyclopentan-1-amine (PubChem CID 166556219) has the molecular formula C31H29F4N5O2 and a molecular weight of 579.60 g/mol. Its IUPAC name is cis-(1R,2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxy-N-methylcyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1R,2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxy-N-methylcyclopentan-1-amine
PubChem CID166556219
Molecular FormulaC31H29F4N5O2
Molecular Weight579.60 g/mol
Exact Mass579.23
IUPAC Namecis-(1R,2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxy-N-methylcyclopentan-1-amine
SMILESCO[C@H]1CCC[C@H]1N(C)Cc1cc(C(F)(F)F)c2oc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)nc2c1
InChIInChI=1S/C31H29F4N5O2/c1-39(26-8-5-9-27(26)41-3)16-18-12-24(31(33,34)35)28-25(13-18)37-30(42-28)20-7-4-6-19(14-20)22-11-10-21(32)15-23(22)29-38-36-17-40(29)2/h4,6-7,10-15,17,26-27H,5,8-9,16H2,1-3H3/t26-,27+/m1/s1
InChIKeyXIFLEKQCQVRJJR-SXOMAYOGSA-N
XLogP7.11
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.60
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze cis-(1R,2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxy-N-methylcyclopentan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxy-N-methylcyclopentan-1-amine?
The IUPAC name of cis-(1R,2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxy-N-methylcyclopentan-1-amine (CID 166556219) is cis-(1R,2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxy-N-methylcyclopentan-1-amine.
What is the SMILES notation for cis-(1R,2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxy-N-methylcyclopentan-1-amine?
The canonical SMILES for cis-(1R,2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxy-N-methylcyclopentan-1-amine is CO[C@H]1CCC[C@H]1N(C)Cc1cc(C(F)(F)F)c2oc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)nc2c1.
What is the InChIKey of cis-(1R,2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxy-N-methylcyclopentan-1-amine?
The InChIKey is XIFLEKQCQVRJJR-SXOMAYOGSA-N. The full InChI is InChI=1S/C31H29F4N5O2/c1-39(26-8-5-9-27(26)41-3)16-18-12-24(31(33,34)35)28-25(13-18)37-30(42-28)20-7-4-6-19(14-20)22-11-10-21(32)15-23(22)29-38-36-17-40(29)2/h4,6-7,10-15,17,26-27H,5,8-9,16H2,1-3H3/t26-,27+/m1/s1.
What are the key properties of cis-(1R,2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxy-N-methylcyclopentan-1-amine?
cis-(1R,2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxy-N-methylcyclopentan-1-amine has a molecular weight of 579.60 g/mol, XLogP of 7.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxy-N-methylcyclopentan-1-amine is sourced from PubChem (CID 166556219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).