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

C19H17Cl3F3N3O — CID 158637154

IUPAC1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-(2,4-dichlorophenyl)butan-1-one
SMILESO=C(CCCc1ccc(Cl)cc1Cl)[C@@H]1CCCN1c1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C19H17Cl3F3N3O/c20-12-7-6-11(13(21)9-12)3-1-5-15(29)14-4-2-8-28(14)17-10-16(22)26-18(27-17)19(23,24)25/h6-7,9-10,14H,1-5,8H2/t14-/m0/s1
InChIKeyKGZAKDKBMOZMAM-AWEZNQCLSA-N
MW466.72 g/mol
LogP6.02
Rot. Bonds6

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

1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-(2,4-dichlorophenyl)butan-1-one (PubChem CID 158637154) has the molecular formula C19H17Cl3F3N3O and a molecular weight of 466.72 g/mol. Its IUPAC name is 1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-(2,4-dichlorophenyl)butan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-(2,4-dichlorophenyl)butan-1-one
PubChem CID158637154
Molecular FormulaC19H17Cl3F3N3O
Molecular Weight466.72 g/mol
Exact Mass465.04
IUPAC Name1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-(2,4-dichlorophenyl)butan-1-one
SMILESO=C(CCCc1ccc(Cl)cc1Cl)[C@@H]1CCCN1c1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C19H17Cl3F3N3O/c20-12-7-6-11(13(21)9-12)3-1-5-15(29)14-4-2-8-28(14)17-10-16(22)26-18(27-17)19(23,24)25/h6-7,9-10,14H,1-5,8H2/t14-/m0/s1
InChIKeyKGZAKDKBMOZMAM-AWEZNQCLSA-N
XLogP6.02
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.72
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-(2,4-dichlorophenyl)butan-1-one?
The IUPAC name of 1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-(2,4-dichlorophenyl)butan-1-one (CID 158637154) is 1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-(2,4-dichlorophenyl)butan-1-one.
What is the SMILES notation for 1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-(2,4-dichlorophenyl)butan-1-one?
The canonical SMILES for 1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-(2,4-dichlorophenyl)butan-1-one is O=C(CCCc1ccc(Cl)cc1Cl)[C@@H]1CCCN1c1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of 1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-(2,4-dichlorophenyl)butan-1-one?
The InChIKey is KGZAKDKBMOZMAM-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17Cl3F3N3O/c20-12-7-6-11(13(21)9-12)3-1-5-15(29)14-4-2-8-28(14)17-10-16(22)26-18(27-17)19(23,24)25/h6-7,9-10,14H,1-5,8H2/t14-/m0/s1.
What are the key properties of 1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-(2,4-dichlorophenyl)butan-1-one?
1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-(2,4-dichlorophenyl)butan-1-one has a molecular weight of 466.72 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-(2,4-dichlorophenyl)butan-1-one is sourced from PubChem (CID 158637154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).