pyridin-3-ylmethyl N-[[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]carbamate

C26H25F3N4O3 — CID 156781161

IUPACpyridin-3-ylmethyl N-[[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2N2CCCC2)cc1)OCc1cccnc1
InChIInChI=1S/C26H25F3N4O3/c27-26(28,29)20-7-10-23(33-12-1-2-13-33)22(14-20)24(34)32-21-8-5-18(6-9-21)16-31-25(35)36-17-19-4-3-11-30-15-19/h3-11,14-15H,1-2,12-13,16-17H2,(H,31,35)(H,32,34)
InChIKeyDNAZUPBDZRMQPH-UHFFFAOYSA-N
MW498.51 g/mol
LogP5.38
Rot. Bonds7

About pyridin-3-ylmethyl N-[[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]carbamate

pyridin-3-ylmethyl N-[[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]carbamate (PubChem CID 156781161) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]carbamate
PubChem CID156781161
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Namepyridin-3-ylmethyl N-[[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2N2CCCC2)cc1)OCc1cccnc1
InChIInChI=1S/C26H25F3N4O3/c27-26(28,29)20-7-10-23(33-12-1-2-13-33)22(14-20)24(34)32-21-8-5-18(6-9-21)16-31-25(35)36-17-19-4-3-11-30-15-19/h3-11,14-15H,1-2,12-13,16-17H2,(H,31,35)(H,32,34)
InChIKeyDNAZUPBDZRMQPH-UHFFFAOYSA-N
XLogP5.38
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]carbamate (CID 156781161) is pyridin-3-ylmethyl N-[[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]carbamate is O=C(NCc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2N2CCCC2)cc1)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]carbamate?
The InChIKey is DNAZUPBDZRMQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c27-26(28,29)20-7-10-23(33-12-1-2-13-33)22(14-20)24(34)32-21-8-5-18(6-9-21)16-31-25(35)36-17-19-4-3-11-30-15-19/h3-11,14-15H,1-2,12-13,16-17H2,(H,31,35)(H,32,34).
What are the key properties of pyridin-3-ylmethyl N-[[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]carbamate has a molecular weight of 498.51 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 156781161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).