N-[(2S)-2-(dimethylamino)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperazin-1-ylquinoline-5-carboxamide

C23H26F3N7O — CID 143883857

IUPACN-[(2S)-2-(dimethylamino)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperazin-1-ylquinoline-5-carboxamide
SMILESCN(C)[C@H](CNC(=O)c1cccc2nc(N3CCNCC3)ccc12)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C23H26F3N7O/c1-32(2)19(15-12-29-22(30-13-15)23(24,25)26)14-28-21(34)17-4-3-5-18-16(17)6-7-20(31-18)33-10-8-27-9-11-33/h3-7,12-13,19,27H,8-11,14H2,1-2H3,(H,28,34)/t19-/m1/s1
InChIKeyHBMKKOMRULWKAF-LJQANCHMSA-N
MW473.50 g/mol
LogP2.49
Rot. Bonds6

About N-[(2S)-2-(dimethylamino)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperazin-1-ylquinoline-5-carboxamide

N-[(2S)-2-(dimethylamino)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperazin-1-ylquinoline-5-carboxamide (PubChem CID 143883857) has the molecular formula C23H26F3N7O and a molecular weight of 473.50 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperazin-1-ylquinoline-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperazin-1-ylquinoline-5-carboxamide
PubChem CID143883857
Molecular FormulaC23H26F3N7O
Molecular Weight473.50 g/mol
Exact Mass473.22
IUPAC NameN-[(2S)-2-(dimethylamino)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperazin-1-ylquinoline-5-carboxamide
SMILESCN(C)[C@H](CNC(=O)c1cccc2nc(N3CCNCC3)ccc12)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C23H26F3N7O/c1-32(2)19(15-12-29-22(30-13-15)23(24,25)26)14-28-21(34)17-4-3-5-18-16(17)6-7-20(31-18)33-10-8-27-9-11-33/h3-7,12-13,19,27H,8-11,14H2,1-2H3,(H,28,34)/t19-/m1/s1
InChIKeyHBMKKOMRULWKAF-LJQANCHMSA-N
XLogP2.49
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperazin-1-ylquinoline-5-carboxamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperazin-1-ylquinoline-5-carboxamide (CID 143883857) is N-[(2S)-2-(dimethylamino)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperazin-1-ylquinoline-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperazin-1-ylquinoline-5-carboxamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperazin-1-ylquinoline-5-carboxamide is CN(C)[C@H](CNC(=O)c1cccc2nc(N3CCNCC3)ccc12)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperazin-1-ylquinoline-5-carboxamide?
The InChIKey is HBMKKOMRULWKAF-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26F3N7O/c1-32(2)19(15-12-29-22(30-13-15)23(24,25)26)14-28-21(34)17-4-3-5-18-16(17)6-7-20(31-18)33-10-8-27-9-11-33/h3-7,12-13,19,27H,8-11,14H2,1-2H3,(H,28,34)/t19-/m1/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperazin-1-ylquinoline-5-carboxamide?
N-[(2S)-2-(dimethylamino)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperazin-1-ylquinoline-5-carboxamide has a molecular weight of 473.50 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperazin-1-ylquinoline-5-carboxamide is sourced from PubChem (CID 143883857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).