2-[4-(trifluoromethoxy)phenyl]ethyl N-[4-[(3R)-pyrrolidin-3-yl]phenyl]carbamate

C20H21F3N2O3 — CID 175718234

IUPAC2-[4-(trifluoromethoxy)phenyl]ethyl N-[4-[(3R)-pyrrolidin-3-yl]phenyl]carbamate
SMILESO=C(Nc1ccc([C@H]2CCNC2)cc1)OCCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2O3/c21-20(22,23)28-18-7-1-14(2-8-18)10-12-27-19(26)25-17-5-3-15(4-6-17)16-9-11-24-13-16/h1-8,16,24H,9-13H2,(H,25,26)/t16-/m0/s1
InChIKeySDUGAUKFAUBAGC-INIZCTEOSA-N
MW394.39 g/mol
LogP4.45
Rot. Bonds6

About 2-[4-(trifluoromethoxy)phenyl]ethyl N-[4-[(3R)-pyrrolidin-3-yl]phenyl]carbamate

2-[4-(trifluoromethoxy)phenyl]ethyl N-[4-[(3R)-pyrrolidin-3-yl]phenyl]carbamate (PubChem CID 175718234) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)phenyl]ethyl N-[4-[(3R)-pyrrolidin-3-yl]phenyl]carbamate.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)phenyl]ethyl N-[4-[(3R)-pyrrolidin-3-yl]phenyl]carbamate
PubChem CID175718234
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Name2-[4-(trifluoromethoxy)phenyl]ethyl N-[4-[(3R)-pyrrolidin-3-yl]phenyl]carbamate
SMILESO=C(Nc1ccc([C@H]2CCNC2)cc1)OCCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2O3/c21-20(22,23)28-18-7-1-14(2-8-18)10-12-27-19(26)25-17-5-3-15(4-6-17)16-9-11-24-13-16/h1-8,16,24H,9-13H2,(H,25,26)/t16-/m0/s1
InChIKeySDUGAUKFAUBAGC-INIZCTEOSA-N
XLogP4.45
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)phenyl]ethyl N-[4-[(3R)-pyrrolidin-3-yl]phenyl]carbamate?
The IUPAC name of 2-[4-(trifluoromethoxy)phenyl]ethyl N-[4-[(3R)-pyrrolidin-3-yl]phenyl]carbamate (CID 175718234) is 2-[4-(trifluoromethoxy)phenyl]ethyl N-[4-[(3R)-pyrrolidin-3-yl]phenyl]carbamate.
What is the SMILES notation for 2-[4-(trifluoromethoxy)phenyl]ethyl N-[4-[(3R)-pyrrolidin-3-yl]phenyl]carbamate?
The canonical SMILES for 2-[4-(trifluoromethoxy)phenyl]ethyl N-[4-[(3R)-pyrrolidin-3-yl]phenyl]carbamate is O=C(Nc1ccc([C@H]2CCNC2)cc1)OCCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethoxy)phenyl]ethyl N-[4-[(3R)-pyrrolidin-3-yl]phenyl]carbamate?
The InChIKey is SDUGAUKFAUBAGC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c21-20(22,23)28-18-7-1-14(2-8-18)10-12-27-19(26)25-17-5-3-15(4-6-17)16-9-11-24-13-16/h1-8,16,24H,9-13H2,(H,25,26)/t16-/m0/s1.
What are the key properties of 2-[4-(trifluoromethoxy)phenyl]ethyl N-[4-[(3R)-pyrrolidin-3-yl]phenyl]carbamate?
2-[4-(trifluoromethoxy)phenyl]ethyl N-[4-[(3R)-pyrrolidin-3-yl]phenyl]carbamate has a molecular weight of 394.39 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)phenyl]ethyl N-[4-[(3R)-pyrrolidin-3-yl]phenyl]carbamate is sourced from PubChem (CID 175718234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).