6-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-diazinan-4-one

C30H35F3N6O — CID 134612252

IUPAC6-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-diazinan-4-one
SMILESO=C1NC(N2CCC(c3ccccc3C(F)(F)F)CC2)NC(N[C@@H]2CCCNC2)C1c1ccc2ccccc2n1
InChIInChI=1S/C30H35F3N6O/c31-30(32,33)23-9-3-2-8-22(23)19-13-16-39(17-14-19)29-37-27(35-21-7-5-15-34-18-21)26(28(40)38-29)25-12-11-20-6-1-4-10-24(20)36-25/h1-4,6,8-12,19,21,26-27,29,34-35,37H,5,7,13-18H2,(H,38,40)/t21-,26?,27?,29?/m1/s1
InChIKeyVWZPDUIRYXXAKL-IULQEBKRSA-N
MW552.65 g/mol
LogP3.89
Rot. Bonds5

About 6-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-diazinan-4-one

6-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-diazinan-4-one (PubChem CID 134612252) has the molecular formula C30H35F3N6O and a molecular weight of 552.65 g/mol. Its IUPAC name is 6-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-diazinan-4-one
PubChem CID134612252
Molecular FormulaC30H35F3N6O
Molecular Weight552.65 g/mol
Exact Mass552.28
IUPAC Name6-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-diazinan-4-one
SMILESO=C1NC(N2CCC(c3ccccc3C(F)(F)F)CC2)NC(N[C@@H]2CCCNC2)C1c1ccc2ccccc2n1
InChIInChI=1S/C30H35F3N6O/c31-30(32,33)23-9-3-2-8-22(23)19-13-16-39(17-14-19)29-37-27(35-21-7-5-15-34-18-21)26(28(40)38-29)25-12-11-20-6-1-4-10-24(20)36-25/h1-4,6,8-12,19,21,26-27,29,34-35,37H,5,7,13-18H2,(H,38,40)/t21-,26?,27?,29?/m1/s1
InChIKeyVWZPDUIRYXXAKL-IULQEBKRSA-N
XLogP3.89
TPSA81.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]piperidin-4-yl]acetamide
CID 134612000
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[2-(trifluoromethyl)morpholin-4-yl]-1,3-diazinan-4-one
CID 134612233
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-diazinan-4-one
CID 134612193
4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]morpholine-2-carboxylic acid
CID 134611987
5-(1,3-benzothiazol-2-yl)-6-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one
CID 134612303
(4S)-4-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 134611970
2-piperidin-3-yl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 83964938
N-piperidin-3-yl-3-(trifluoromethyl)pyridin-2-amine
CID 63319382
N-piperidin-3-yl-2-[2-(trifluoromethyl)phenyl]acetamide
CID 119426295
5-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyrazin-2-ylpiperidin-1-yl)-1,3-diazinan-4-one
CID 134612026
3-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-2H-indazole
CID 70693471
4-N-(1,3-benzothiazol-2-yl)-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 175858793

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-diazinan-4-one?
The IUPAC name of 6-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-diazinan-4-one (CID 134612252) is 6-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-diazinan-4-one.
What is the SMILES notation for 6-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-diazinan-4-one?
The canonical SMILES for 6-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-diazinan-4-one is O=C1NC(N2CCC(c3ccccc3C(F)(F)F)CC2)NC(N[C@@H]2CCCNC2)C1c1ccc2ccccc2n1.
What is the InChIKey of 6-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-diazinan-4-one?
The InChIKey is VWZPDUIRYXXAKL-IULQEBKRSA-N. The full InChI is InChI=1S/C30H35F3N6O/c31-30(32,33)23-9-3-2-8-22(23)19-13-16-39(17-14-19)29-37-27(35-21-7-5-15-34-18-21)26(28(40)38-29)25-12-11-20-6-1-4-10-24(20)36-25/h1-4,6,8-12,19,21,26-27,29,34-35,37H,5,7,13-18H2,(H,38,40)/t21-,26?,27?,29?/m1/s1.
What are the key properties of 6-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-diazinan-4-one?
6-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-diazinan-4-one has a molecular weight of 552.65 g/mol, XLogP of 3.89, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-diazinan-4-one is sourced from PubChem (CID 134612252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).