3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione

C29H34ClF3N4O3 — CID 10929920

IUPAC3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCCN3CCC(O)(c4ccc(Cl)c(C(F)(F)F)c4)CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C29H34ClF3N4O3/c1-3-20-16-22(8-6-19(20)2)34-25-18-26(38)37(27(39)35-25)13-5-4-12-36-14-10-28(40,11-15-36)21-7-9-24(30)23(17-21)29(31,32)33/h6-9,16-18,34,40H,3-5,10-15H2,1-2H3,(H,35,39)
InChIKeyKFYHXPCEHZVDQU-UHFFFAOYSA-N
MW579.06 g/mol
LogP5.59
Rot. Bonds9

About 3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione

3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione (PubChem CID 10929920) has the molecular formula C29H34ClF3N4O3 and a molecular weight of 579.06 g/mol. Its IUPAC name is 3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
PubChem CID10929920
Molecular FormulaC29H34ClF3N4O3
Molecular Weight579.06 g/mol
Exact Mass578.23
IUPAC Name3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCCN3CCC(O)(c4ccc(Cl)c(C(F)(F)F)c4)CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C29H34ClF3N4O3/c1-3-20-16-22(8-6-19(20)2)34-25-18-26(38)37(27(39)35-25)13-5-4-12-36-14-10-28(40,11-15-36)21-7-9-24(30)23(17-21)29(31,32)33/h6-9,16-18,34,40H,3-5,10-15H2,1-2H3,(H,35,39)
InChIKeyKFYHXPCEHZVDQU-UHFFFAOYSA-N
XLogP5.59
TPSA90.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.06
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione (CID 10929920) is 3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione is CCc1cc(Nc2cc(=O)n(CCCCN3CCC(O)(c4ccc(Cl)c(C(F)(F)F)c4)CC3)c(=O)[nH]2)ccc1C.
What is the InChIKey of 3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
The InChIKey is KFYHXPCEHZVDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF3N4O3/c1-3-20-16-22(8-6-19(20)2)34-25-18-26(38)37(27(39)35-25)13-5-4-12-36-14-10-28(40,11-15-36)21-7-9-24(30)23(17-21)29(31,32)33/h6-9,16-18,34,40H,3-5,10-15H2,1-2H3,(H,35,39).
What are the key properties of 3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione has a molecular weight of 579.06 g/mol, XLogP of 5.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 10929920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).