methyl 4-[1-[[(2R)-2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]cyclopropyl]benzoate

C26H29F3N2O3 — CID 71204695

IUPACmethyl 4-[1-[[(2R)-2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]cyclopropyl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)[C@@]3(C)CCCCN3Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C26H29F3N2O3/c1-24(13-3-4-16-31(24)17-18-5-9-21(10-6-18)26(27,28)29)23(33)30-25(14-15-25)20-11-7-19(8-12-20)22(32)34-2/h5-12H,3-4,13-17H2,1-2H3,(H,30,33)/t24-/m1/s1
InChIKeyQHVZSQGKLBEGOA-XMMPIXPASA-N
MW474.52 g/mol
LogP5.04
Rot. Bonds6

About methyl 4-[1-[[(2R)-2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]cyclopropyl]benzoate

methyl 4-[1-[[(2R)-2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]cyclopropyl]benzoate (PubChem CID 71204695) has the molecular formula C26H29F3N2O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is methyl 4-[1-[[(2R)-2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]cyclopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[[(2R)-2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]cyclopropyl]benzoate
PubChem CID71204695
Molecular FormulaC26H29F3N2O3
Molecular Weight474.52 g/mol
Exact Mass474.21
IUPAC Namemethyl 4-[1-[[(2R)-2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]cyclopropyl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)[C@@]3(C)CCCCN3Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C26H29F3N2O3/c1-24(13-3-4-16-31(24)17-18-5-9-21(10-6-18)26(27,28)29)23(33)30-25(14-15-25)20-11-7-19(8-12-20)22(32)34-2/h5-12H,3-4,13-17H2,1-2H3,(H,30,33)/t24-/m1/s1
InChIKeyQHVZSQGKLBEGOA-XMMPIXPASA-N
XLogP5.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[(2R)-2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]cyclopropyl]benzoate?
The IUPAC name of methyl 4-[1-[[(2R)-2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]cyclopropyl]benzoate (CID 71204695) is methyl 4-[1-[[(2R)-2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]cyclopropyl]benzoate.
What is the SMILES notation for methyl 4-[1-[[(2R)-2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]cyclopropyl]benzoate?
The canonical SMILES for methyl 4-[1-[[(2R)-2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]cyclopropyl]benzoate is COC(=O)c1ccc(C2(NC(=O)[C@@]3(C)CCCCN3Cc3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[1-[[(2R)-2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]cyclopropyl]benzoate?
The InChIKey is QHVZSQGKLBEGOA-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29F3N2O3/c1-24(13-3-4-16-31(24)17-18-5-9-21(10-6-18)26(27,28)29)23(33)30-25(14-15-25)20-11-7-19(8-12-20)22(32)34-2/h5-12H,3-4,13-17H2,1-2H3,(H,30,33)/t24-/m1/s1.
What are the key properties of methyl 4-[1-[[(2R)-2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]cyclopropyl]benzoate?
methyl 4-[1-[[(2R)-2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]cyclopropyl]benzoate has a molecular weight of 474.52 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[(2R)-2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]cyclopropyl]benzoate is sourced from PubChem (CID 71204695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).