N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromophenyl]methyl]propanamide

C23H20BrF9N2O — CID 87158422

IUPACN-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromophenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C23H20BrF9N2O/c1-2-19(36)34-11-13-3-4-17(10-18(13)24)35-6-5-20(12-35,23(31,32)33)14-7-15(21(25,26)27)9-16(8-14)22(28,29)30/h3-4,7-10H,2,5-6,11-12H2,1H3,(H,34,36)
InChIKeyGIDDVIHZDNQUGW-UHFFFAOYSA-N
MW591.31 g/mol
LogP7.22
Rot. Bonds5

About N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromophenyl]methyl]propanamide

N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromophenyl]methyl]propanamide (PubChem CID 87158422) has the molecular formula C23H20BrF9N2O and a molecular weight of 591.31 g/mol. Its IUPAC name is N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromophenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromophenyl]methyl]propanamide
PubChem CID87158422
Molecular FormulaC23H20BrF9N2O
Molecular Weight591.31 g/mol
Exact Mass590.06
IUPAC NameN-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromophenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C23H20BrF9N2O/c1-2-19(36)34-11-13-3-4-17(10-18(13)24)35-6-5-20(12-35,23(31,32)33)14-7-15(21(25,26)27)9-16(8-14)22(28,29)30/h3-4,7-10H,2,5-6,11-12H2,1H3,(H,34,36)
InChIKeyGIDDVIHZDNQUGW-UHFFFAOYSA-N
XLogP7.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.31
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromophenyl]methyl]propanamide?
The IUPAC name of N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromophenyl]methyl]propanamide (CID 87158422) is N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromophenyl]methyl]propanamide.
What is the SMILES notation for N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromophenyl]methyl]propanamide?
The canonical SMILES for N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromophenyl]methyl]propanamide is CCC(=O)NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromophenyl]methyl]propanamide?
The InChIKey is GIDDVIHZDNQUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrF9N2O/c1-2-19(36)34-11-13-3-4-17(10-18(13)24)35-6-5-20(12-35,23(31,32)33)14-7-15(21(25,26)27)9-16(8-14)22(28,29)30/h3-4,7-10H,2,5-6,11-12H2,1H3,(H,34,36).
What are the key properties of N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromophenyl]methyl]propanamide?
N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromophenyl]methyl]propanamide has a molecular weight of 591.31 g/mol, XLogP of 7.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromophenyl]methyl]propanamide is sourced from PubChem (CID 87158422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).