[3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate

C28H28F3N3O2 — CID 6735771

IUPAC[3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate
SMILESCCn1c2ccccc2c2cc(CN3CCC(NC(=O)OCc4cccc(C(F)(F)F)c4)C3)ccc21
InChIInChI=1S/C28H28F3N3O2/c1-2-34-25-9-4-3-8-23(25)24-15-19(10-11-26(24)34)16-33-13-12-22(17-33)32-27(35)36-18-20-6-5-7-21(14-20)28(29,30)31/h3-11,14-15,22H,2,12-13,16-18H2,1H3,(H,32,35)
InChIKeyWUZKZRVVJOBKOU-UHFFFAOYSA-N
MW495.55 g/mol
LogP6.33
Rot. Bonds6

About [3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate

[3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 6735771) has the molecular formula C28H28F3N3O2 and a molecular weight of 495.55 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate
PubChem CID6735771
Molecular FormulaC28H28F3N3O2
Molecular Weight495.55 g/mol
Exact Mass495.21
IUPAC Name[3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate
SMILESCCn1c2ccccc2c2cc(CN3CCC(NC(=O)OCc4cccc(C(F)(F)F)c4)C3)ccc21
InChIInChI=1S/C28H28F3N3O2/c1-2-34-25-9-4-3-8-23(25)24-15-19(10-11-26(24)34)16-33-13-12-22(17-33)32-27(35)36-18-20-6-5-7-21(14-20)28(29,30)31/h3-11,14-15,22H,2,12-13,16-18H2,1H3,(H,32,35)
InChIKeyWUZKZRVVJOBKOU-UHFFFAOYSA-N
XLogP6.33
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate (CID 6735771) is [3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate is CCn1c2ccccc2c2cc(CN3CCC(NC(=O)OCc4cccc(C(F)(F)F)c4)C3)ccc21.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is WUZKZRVVJOBKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O2/c1-2-34-25-9-4-3-8-23(25)24-15-19(10-11-26(24)34)16-33-13-12-22(17-33)32-27(35)36-18-20-6-5-7-21(14-20)28(29,30)31/h3-11,14-15,22H,2,12-13,16-18H2,1H3,(H,32,35).
What are the key properties of [3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate?
[3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 495.55 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 6735771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).