4-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one

C20H17Cl2F6N3O — CID 158791743

IUPAC4-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one
SMILESO=C(CCCc1ccc(C(F)(F)F)c(Cl)c1)[C@@H]1CCCN1c1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C20H17Cl2F6N3O/c21-13-9-11(6-7-12(13)19(23,24)25)3-1-5-15(32)14-4-2-8-31(14)17-10-16(22)29-18(30-17)20(26,27)28/h6-7,9-10,14H,1-5,8H2/t14-/m0/s1
InChIKeyGNZKHASISUDDFM-AWEZNQCLSA-N
MW500.27 g/mol
LogP6.38
Rot. Bonds6

About 4-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one

4-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one (PubChem CID 158791743) has the molecular formula C20H17Cl2F6N3O and a molecular weight of 500.27 g/mol. Its IUPAC name is 4-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one.

Molecular Properties

Compound Name4-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one
PubChem CID158791743
Molecular FormulaC20H17Cl2F6N3O
Molecular Weight500.27 g/mol
Exact Mass499.07
IUPAC Name4-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one
SMILESO=C(CCCc1ccc(C(F)(F)F)c(Cl)c1)[C@@H]1CCCN1c1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C20H17Cl2F6N3O/c21-13-9-11(6-7-12(13)19(23,24)25)3-1-5-15(32)14-4-2-8-31(14)17-10-16(22)29-18(30-17)20(26,27)28/h6-7,9-10,14H,1-5,8H2/t14-/m0/s1
InChIKeyGNZKHASISUDDFM-AWEZNQCLSA-N
XLogP6.38
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.27
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 145433482
(2S)-N-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217667
N-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217669
1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 146217927
1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
CID 152818873
1-[(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
CID 157479282
1-[(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one
CID 157540352
3-[4-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile
CID 158008503
carbon dioxide;1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
CID 158410024
5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentanimidamide
CID 159635405
1-[(2S)-1-[6-[4-(2-isocyanoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
CID 160396238
1-[(2S)-1-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
CID 160416223

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one?
The IUPAC name of 4-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one (CID 158791743) is 4-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one.
What is the SMILES notation for 4-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one?
The canonical SMILES for 4-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one is O=C(CCCc1ccc(C(F)(F)F)c(Cl)c1)[C@@H]1CCCN1c1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of 4-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one?
The InChIKey is GNZKHASISUDDFM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H17Cl2F6N3O/c21-13-9-11(6-7-12(13)19(23,24)25)3-1-5-15(32)14-4-2-8-31(14)17-10-16(22)29-18(30-17)20(26,27)28/h6-7,9-10,14H,1-5,8H2/t14-/m0/s1.
What are the key properties of 4-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one?
4-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one has a molecular weight of 500.27 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one is sourced from PubChem (CID 158791743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).