cis-(1S,3R)-N-[[3-[(E)-(methyldiazenyl)methyliminomethyl]-5-(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide

C23H32F3N5O2 — CID 142976918

IUPACcis-(1S,3R)-N-[[3-[(E)-(methyldiazenyl)methyliminomethyl]-5-(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide
SMILESC/N=N/C/N=C/c1cc(CNC(=O)[C@H]2CC[C@@H](N(C)C3CCOCC3)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H32F3N5O2/c1-27-30-15-28-13-16-9-17(11-19(10-16)23(24,25)26)14-29-22(32)18-3-4-21(12-18)31(2)20-5-7-33-8-6-20/h9-11,13,18,20-21H,3-8,12,14-15H2,1-2H3,(H,29,32)/b28-13+,30-27+/t18-,21+/m0/s1
InChIKeyXRLDUDSXWRWJAP-UMDYTNFMSA-N
MW467.54 g/mol
LogP4.06
Rot. Bonds8

About cis-(1S,3R)-N-[[3-[(E)-(methyldiazenyl)methyliminomethyl]-5-(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide

cis-(1S,3R)-N-[[3-[(E)-(methyldiazenyl)methyliminomethyl]-5-(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide (PubChem CID 142976918) has the molecular formula C23H32F3N5O2 and a molecular weight of 467.54 g/mol. Its IUPAC name is cis-(1S,3R)-N-[[3-[(E)-(methyldiazenyl)methyliminomethyl]-5-(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-N-[[3-[(E)-(methyldiazenyl)methyliminomethyl]-5-(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide
PubChem CID142976918
Molecular FormulaC23H32F3N5O2
Molecular Weight467.54 g/mol
Exact Mass467.25
IUPAC Namecis-(1S,3R)-N-[[3-[(E)-(methyldiazenyl)methyliminomethyl]-5-(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide
SMILESC/N=N/C/N=C/c1cc(CNC(=O)[C@H]2CC[C@@H](N(C)C3CCOCC3)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H32F3N5O2/c1-27-30-15-28-13-16-9-17(11-19(10-16)23(24,25)26)14-29-22(32)18-3-4-21(12-18)31(2)20-5-7-33-8-6-20/h9-11,13,18,20-21H,3-8,12,14-15H2,1-2H3,(H,29,32)/b28-13+,30-27+/t18-,21+/m0/s1
InChIKeyXRLDUDSXWRWJAP-UMDYTNFMSA-N
XLogP4.06
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide
CID 142976792
acetylene;cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide;propane
CID 142976775
acetylene;cis-(1S,3R)-3-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;propane
CID 143080625
1-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide
CID 10053078
cis-(1S,3S)-3-[(4-benzylidenecyclohexyl)methyl]-N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 159948286
(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane
CID 142892509
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methylidenecyclopentane-1-carboxamide
CID 59888732
(3S)-N-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-3-fluorocyclopentane-1-carboxamide
CID 118342893
(1R)-2-(2-hydroxypropan-2-yl)-4-(oxan-4-ylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 142976719
(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-3-(oxan-4-ylamino)cyclopentane-1-carboxamide
CID 58654164
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carboxamide
CID 24956565
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide
CID 58654144

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[[3-[(E)-(methyldiazenyl)methyliminomethyl]-5-(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-N-[[3-[(E)-(methyldiazenyl)methyliminomethyl]-5-(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide (CID 142976918) is cis-(1S,3R)-N-[[3-[(E)-(methyldiazenyl)methyliminomethyl]-5-(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-N-[[3-[(E)-(methyldiazenyl)methyliminomethyl]-5-(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-N-[[3-[(E)-(methyldiazenyl)methyliminomethyl]-5-(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide is C/N=N/C/N=C/c1cc(CNC(=O)[C@H]2CC[C@@H](N(C)C3CCOCC3)C2)cc(C(F)(F)F)c1.
What is the InChIKey of cis-(1S,3R)-N-[[3-[(E)-(methyldiazenyl)methyliminomethyl]-5-(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide?
The InChIKey is XRLDUDSXWRWJAP-UMDYTNFMSA-N. The full InChI is InChI=1S/C23H32F3N5O2/c1-27-30-15-28-13-16-9-17(11-19(10-16)23(24,25)26)14-29-22(32)18-3-4-21(12-18)31(2)20-5-7-33-8-6-20/h9-11,13,18,20-21H,3-8,12,14-15H2,1-2H3,(H,29,32)/b28-13+,30-27+/t18-,21+/m0/s1.
What are the key properties of cis-(1S,3R)-N-[[3-[(E)-(methyldiazenyl)methyliminomethyl]-5-(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide?
cis-(1S,3R)-N-[[3-[(E)-(methyldiazenyl)methyliminomethyl]-5-(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide has a molecular weight of 467.54 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[[3-[(E)-(methyldiazenyl)methyliminomethyl]-5-(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 142976918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).