piperidin-1-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone

C27H37F3N6O3 — CID 46103346

IUPACpiperidin-1-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(C(=O)[C@@H]2CCCN2C(=O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)CC1)N1CCCCC1
InChIInChI=1S/C27H37F3N6O3/c28-27(29,30)22-6-11-31-26(32-22)35-17-9-20(10-18-35)24(38)36-14-4-5-21(36)25(39)34-15-7-19(8-16-34)23(37)33-12-2-1-3-13-33/h6,11,19-21H,1-5,7-10,12-18H2/t21-/m0/s1
InChIKeyNXUMVWXTOWPLCI-NRFANRHFSA-N
MW550.63 g/mol
LogP2.95
Rot. Bonds4

About piperidin-1-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone

piperidin-1-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone (PubChem CID 46103346) has the molecular formula C27H37F3N6O3 and a molecular weight of 550.63 g/mol. Its IUPAC name is piperidin-1-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Namepiperidin-1-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone
PubChem CID46103346
Molecular FormulaC27H37F3N6O3
Molecular Weight550.63 g/mol
Exact Mass550.29
IUPAC Namepiperidin-1-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(C(=O)[C@@H]2CCCN2C(=O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)CC1)N1CCCCC1
InChIInChI=1S/C27H37F3N6O3/c28-27(29,30)22-6-11-31-26(32-22)35-17-9-20(10-18-35)24(38)36-14-4-5-21(36)25(39)34-15-7-19(8-16-34)23(37)33-12-2-1-3-13-33/h6,11,19-21H,1-5,7-10,12-18H2/t21-/m0/s1
InChIKeyNXUMVWXTOWPLCI-NRFANRHFSA-N
XLogP2.95
TPSA89.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.63
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze piperidin-1-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone with MolForge

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Related Compounds

US9624218, Example 16
CID 138374302
Tert-butyl 4-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 2796310
[5-(Trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
CID 2810209
2-Allyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70710344
7-Isopropyl-2-[4-(trifluoromethyl)pyrimidin-2-YL]-2,7-diazaspiro[4.5]decan-6-one
CID 72871782
(4-Cyclohexylpiperazin-1-yl)-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]methanone
CID 50831560
1'-{[1-(4-Methyl-2-pyrimidinyl)-3-piperidinyl]carbonyl}-1,4'-bipiperidine-4'-carboxamide
CID 53031043
(4-Methylpiperidino)[1-(4-methyl-2-pyrimidinyl)-4-piperidyl]methanone
CID 53031050
N-[3-(1,4'-bipiperidin-1'-yl)propyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 53031063
1'-[1-(4-Methylpyrimidin-2-YL)piperidine-4-carbonyl]-[1,4'-bipiperidine]-4'-carboxamide
CID 53031071
4-Methyl-2-{3-[(4-methyl-1-piperazinyl)carbonyl]-1-piperidinyl}pyrimidine
CID 53102029
4-Methyl-2-[3-(4-propylpiperazine-1-carbonyl)piperidin-1-YL]pyrimidine
CID 53102033

Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone?
The IUPAC name of piperidin-1-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone (CID 46103346) is piperidin-1-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone.
What is the SMILES notation for piperidin-1-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone?
The canonical SMILES for piperidin-1-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone is O=C(C1CCN(C(=O)[C@@H]2CCCN2C(=O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)CC1)N1CCCCC1.
What is the InChIKey of piperidin-1-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone?
The InChIKey is NXUMVWXTOWPLCI-NRFANRHFSA-N. The full InChI is InChI=1S/C27H37F3N6O3/c28-27(29,30)22-6-11-31-26(32-22)35-17-9-20(10-18-35)24(38)36-14-4-5-21(36)25(39)34-15-7-19(8-16-34)23(37)33-12-2-1-3-13-33/h6,11,19-21H,1-5,7-10,12-18H2/t21-/m0/s1.
What are the key properties of piperidin-1-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone?
piperidin-1-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone has a molecular weight of 550.63 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 46103346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).