1-(4-chlorophenyl)-N-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide

C22H26ClF3N6O — CID 75218781

IUPAC1-(4-chlorophenyl)-N-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCN1CCN(c2nccc(C(F)(F)F)n2)CC1)C1CCCN1c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClF3N6O/c23-16-3-5-17(6-4-16)32-10-1-2-18(32)20(33)27-9-11-30-12-14-31(15-13-30)21-28-8-7-19(29-21)22(24,25)26/h3-8,18H,1-2,9-15H2,(H,27,33)
InChIKeyYXYVUDHEBKRLGD-UHFFFAOYSA-N
MW482.94 g/mol
LogP3.06
Rot. Bonds6

About 1-(4-chlorophenyl)-N-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide

1-(4-chlorophenyl)-N-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 75218781) has the molecular formula C22H26ClF3N6O and a molecular weight of 482.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide
PubChem CID75218781
Molecular FormulaC22H26ClF3N6O
Molecular Weight482.94 g/mol
Exact Mass482.18
IUPAC Name1-(4-chlorophenyl)-N-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCN1CCN(c2nccc(C(F)(F)F)n2)CC1)C1CCCN1c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClF3N6O/c23-16-3-5-17(6-4-16)32-10-1-2-18(32)20(33)27-9-11-30-12-14-31(15-13-30)21-28-8-7-19(29-21)22(24,25)26/h3-8,18H,1-2,9-15H2,(H,27,33)
InChIKeyYXYVUDHEBKRLGD-UHFFFAOYSA-N
XLogP3.06
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.94
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(4-chlorophenyl)-N-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide
CID 46843940
1-cyclohexyl-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea
CID 2810981
(2S)-N-(furan-2-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 32877863
(2S)-1-(4-chlorophenyl)-N-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrrolidine-2-carboxamide
CID 46843504
2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid
CID 67364339
2-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 91660731
(2S)-N-benzyl-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 90115301
1-(2,6-dibromo-4-propan-2-ylphenyl)-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea
CID 2810983
(2R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid
CID 122051698
2-chloro-1-[(2R)-1-(4-chlorophenyl)pyrrolidin-2-yl]ethanone
CID 162743616
[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 97239113
1-(4-chlorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 75218836

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide (CID 75218781) is 1-(4-chlorophenyl)-N-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide is O=C(NCCN1CCN(c2nccc(C(F)(F)F)n2)CC1)C1CCCN1c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is YXYVUDHEBKRLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N6O/c23-16-3-5-17(6-4-16)32-10-1-2-18(32)20(33)27-9-11-30-12-14-31(15-13-30)21-28-8-7-19(29-21)22(24,25)26/h3-8,18H,1-2,9-15H2,(H,27,33).
What are the key properties of 1-(4-chlorophenyl)-N-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide?
1-(4-chlorophenyl)-N-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 482.94 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 75218781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).