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

C28H27F4N3O2 — CID 6734425

IUPAC[4-fluoro-3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate
SMILESCCn1c2ccccc2c2cc(CN3CCC(NC(=O)OCc4ccc(F)c(C(F)(F)F)c4)C3)ccc21
InChIInChI=1S/C28H27F4N3O2/c1-2-35-25-6-4-3-5-21(25)22-13-18(8-10-26(22)35)15-34-12-11-20(16-34)33-27(36)37-17-19-7-9-24(29)23(14-19)28(30,31)32/h3-10,13-14,20H,2,11-12,15-17H2,1H3,(H,33,36)
InChIKeyWWZLWAXDKFGPBP-UHFFFAOYSA-N
MW513.54 g/mol
LogP6.47
Rot. Bonds6

About [4-fluoro-3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate

[4-fluoro-3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 6734425) has the molecular formula C28H27F4N3O2 and a molecular weight of 513.54 g/mol. Its IUPAC name is [4-fluoro-3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name[4-fluoro-3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate
PubChem CID6734425
Molecular FormulaC28H27F4N3O2
Molecular Weight513.54 g/mol
Exact Mass513.20
IUPAC Name[4-fluoro-3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate
SMILESCCn1c2ccccc2c2cc(CN3CCC(NC(=O)OCc4ccc(F)c(C(F)(F)F)c4)C3)ccc21
InChIInChI=1S/C28H27F4N3O2/c1-2-35-25-6-4-3-5-21(25)22-13-18(8-10-26(22)35)15-34-12-11-20(16-34)33-27(36)37-17-19-7-9-24(29)23(14-19)28(30,31)32/h3-10,13-14,20H,2,11-12,15-17H2,1H3,(H,33,36)
InChIKeyWWZLWAXDKFGPBP-UHFFFAOYSA-N
XLogP6.47
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of [4-fluoro-3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate (CID 6734425) is [4-fluoro-3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for [4-fluoro-3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for [4-fluoro-3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate is CCn1c2ccccc2c2cc(CN3CCC(NC(=O)OCc4ccc(F)c(C(F)(F)F)c4)C3)ccc21.
What is the InChIKey of [4-fluoro-3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is WWZLWAXDKFGPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N3O2/c1-2-35-25-6-4-3-5-21(25)22-13-18(8-10-26(22)35)15-34-12-11-20(16-34)33-27(36)37-17-19-7-9-24(29)23(14-19)28(30,31)32/h3-10,13-14,20H,2,11-12,15-17H2,1H3,(H,33,36).
What are the key properties of [4-fluoro-3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate?
[4-fluoro-3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 513.54 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 6734425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).