[6-[3-(4-chlorophenyl)propyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C50H63Cl2F3N8O2 — CID 159279222

IUPAC[6-[3-(4-chlorophenyl)propyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCc1c(CCCc2ccc(Cl)cc2)ncnc1C(=O)N1CCC(N2CCCCC2)CC1.Cc1c(CCc2ccc(Cl)c(C(F)(F)F)c2)ncnc1C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C25H30ClF3N4O.C25H33ClN4O/c1-17-22(8-6-18-5-7-21(26)20(15-18)25(27,28)29)30-16-31-23(17)24(34)33-13-9-19(10-14-33)32-11-3-2-4-12-32;1-19-23(7-5-6-20-8-10-21(26)11-9-20)27-18-28-24(19)25(31)30-16-12-22(13-17-30)29-14-3-2-4-15-29/h5,7,15-16,19H,2-4,6,8-14H2,1H3;8-11,18,22H,2-7,12-17H2,1H3
InChIKeyKYRUPEUWAVSSCI-UHFFFAOYSA-N
MW936.01 g/mol
LogP10.04
Rot. Bonds11

About [6-[3-(4-chlorophenyl)propyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

[6-[3-(4-chlorophenyl)propyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 159279222) has the molecular formula C50H63Cl2F3N8O2 and a molecular weight of 936.01 g/mol. Its IUPAC name is [6-[3-(4-chlorophenyl)propyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[3-(4-chlorophenyl)propyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID159279222
Molecular FormulaC50H63Cl2F3N8O2
Molecular Weight936.01 g/mol
Exact Mass934.44
IUPAC Name[6-[3-(4-chlorophenyl)propyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCc1c(CCCc2ccc(Cl)cc2)ncnc1C(=O)N1CCC(N2CCCCC2)CC1.Cc1c(CCc2ccc(Cl)c(C(F)(F)F)c2)ncnc1C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C25H30ClF3N4O.C25H33ClN4O/c1-17-22(8-6-18-5-7-21(26)20(15-18)25(27,28)29)30-16-31-23(17)24(34)33-13-9-19(10-14-33)32-11-3-2-4-12-32;1-19-23(7-5-6-20-8-10-21(26)11-9-20)27-18-28-24(19)25(31)30-16-12-22(13-17-30)29-14-3-2-4-15-29/h5,7,15-16,19H,2-4,6,8-14H2,1H3;8-11,18,22H,2-7,12-17H2,1H3
InChIKeyKYRUPEUWAVSSCI-UHFFFAOYSA-N
XLogP10.04
TPSA98.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.01
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [6-[3-(4-chlorophenyl)propyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone with MolForge

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Related Compounds

US10150766, Example 41
CID 118949170
5-(2-Chloro-phenyl)-2-(4-methyl-piperazin-1-yl)-pyrimidine-4-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 11180626
(4-Chlorophenyl)-[4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 45958308
[4-[5-[(2-Chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45958497
[4-[5-Benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45959218
2-[4-(6-Chloro-2-fluoro-3-methylbenzoyl)piperazin-1-YL]-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 46082142
(4-Chlorophenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 132463790
[6-[4-Chloro-3-(trifluoromethyl)phenyl]pyridin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 15951265
5-(2-Chloro-phenyl)-2-dimethylaminomethyl-pyrimidine-4-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 53854292
5-(2-Chloro-phenyl)-2-morpholin-4-ylmethyl-pyrimidine-4-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 53933798
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4-carboxamide
CID 54330064
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidine-4-carboxamide
CID 54348057

Frequently Asked Questions

What is the IUPAC name of [6-[3-(4-chlorophenyl)propyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [6-[3-(4-chlorophenyl)propyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 159279222) is [6-[3-(4-chlorophenyl)propyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[3-(4-chlorophenyl)propyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[3-(4-chlorophenyl)propyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is Cc1c(CCCc2ccc(Cl)cc2)ncnc1C(=O)N1CCC(N2CCCCC2)CC1.Cc1c(CCc2ccc(Cl)c(C(F)(F)F)c2)ncnc1C(=O)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of [6-[3-(4-chlorophenyl)propyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is KYRUPEUWAVSSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF3N4O.C25H33ClN4O/c1-17-22(8-6-18-5-7-21(26)20(15-18)25(27,28)29)30-16-31-23(17)24(34)33-13-9-19(10-14-33)32-11-3-2-4-12-32;1-19-23(7-5-6-20-8-10-21(26)11-9-20)27-18-28-24(19)25(31)30-16-12-22(13-17-30)29-14-3-2-4-15-29/h5,7,15-16,19H,2-4,6,8-14H2,1H3;8-11,18,22H,2-7,12-17H2,1H3.
What are the key properties of [6-[3-(4-chlorophenyl)propyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
[6-[3-(4-chlorophenyl)propyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 936.01 g/mol, XLogP of 10.04, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(4-chlorophenyl)propyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 159279222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).