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

C26H35F3N6O4 — CID 46103352

IUPACmorpholin-4-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)N1CCOCC1
InChIInChI=1S/C26H35F3N6O4/c27-26(28,29)21-3-8-30-25(31-21)34-12-6-19(7-13-34)23(37)35-9-1-2-20(35)24(38)32-10-4-18(5-11-32)22(36)33-14-16-39-17-15-33/h3,8,18-20H,1-2,4-7,9-17H2/t20-/m0/s1
InChIKeyGKDJFBLDAHPBQO-FQEVSTJZSA-N
MW552.60 g/mol
LogP1.80
Rot. Bonds4

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

morpholin-4-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone (PubChem CID 46103352) has the molecular formula C26H35F3N6O4 and a molecular weight of 552.60 g/mol. Its IUPAC name is morpholin-4-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone
PubChem CID46103352
Molecular FormulaC26H35F3N6O4
Molecular Weight552.60 g/mol
Exact Mass552.27
IUPAC Namemorpholin-4-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)N1CCOCC1
InChIInChI=1S/C26H35F3N6O4/c27-26(28,29)21-3-8-30-25(31-21)34-12-6-19(7-13-34)23(37)35-9-1-2-20(35)24(38)32-10-4-18(5-11-32)22(36)33-14-16-39-17-15-33/h3,8,18-20H,1-2,4-7,9-17H2/t20-/m0/s1
InChIKeyGKDJFBLDAHPBQO-FQEVSTJZSA-N
XLogP1.80
TPSA99.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.60
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone?
The IUPAC name of morpholin-4-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone (CID 46103352) is morpholin-4-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 morpholin-4-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone?
The canonical SMILES for morpholin-4-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)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone?
The InChIKey is GKDJFBLDAHPBQO-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H35F3N6O4/c27-26(28,29)21-3-8-30-25(31-21)34-12-6-19(7-13-34)23(37)35-9-1-2-20(35)24(38)32-10-4-18(5-11-32)22(36)33-14-16-39-17-15-33/h3,8,18-20H,1-2,4-7,9-17H2/t20-/m0/s1.
What are the key properties of morpholin-4-yl-[1-[(2S)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl]methanone?
morpholin-4-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 552.60 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-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 46103352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).