tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate

C27H28ClF9N2O3 — CID 123568624

IUPACtert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2CCO)cc1Cl
InChIInChI=1S/C27H28ClF9N2O3/c1-23(2,3)42-22(41)38-14-15-4-5-19(13-20(15)28)39-8-7-24(27(35,36)37,21(39)6-9-40)16-10-17(25(29,30)31)12-18(11-16)26(32,33)34/h4-5,10-13,21,40H,6-9,14H2,1-3H3,(H,38,41)
InChIKeySAKBPUGLUDDNOW-UHFFFAOYSA-N
MW634.97 g/mol
LogP7.86
Rot. Bonds6

About tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate

tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate (PubChem CID 123568624) has the molecular formula C27H28ClF9N2O3 and a molecular weight of 634.97 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate
PubChem CID123568624
Molecular FormulaC27H28ClF9N2O3
Molecular Weight634.97 g/mol
Exact Mass634.16
IUPAC Nametert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2CCO)cc1Cl
InChIInChI=1S/C27H28ClF9N2O3/c1-23(2,3)42-22(41)38-14-15-4-5-19(13-20(15)28)39-8-7-24(27(35,36)37,21(39)6-9-40)16-10-17(25(29,30)31)12-18(11-16)26(32,33)34/h4-5,10-13,21,40H,6-9,14H2,1-3H3,(H,38,41)
InChIKeySAKBPUGLUDDNOW-UHFFFAOYSA-N
XLogP7.86
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.97
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate (CID 123568624) is tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2CCO)cc1Cl.
What is the InChIKey of tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate?
The InChIKey is SAKBPUGLUDDNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF9N2O3/c1-23(2,3)42-22(41)38-14-15-4-5-19(13-20(15)28)39-8-7-24(27(35,36)37,21(39)6-9-40)16-10-17(25(29,30)31)12-18(11-16)26(32,33)34/h4-5,10-13,21,40H,6-9,14H2,1-3H3,(H,38,41).
What are the key properties of tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate?
tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate has a molecular weight of 634.97 g/mol, XLogP of 7.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate is sourced from PubChem (CID 123568624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).