N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(1,4-oxazepan-4-yl)quinoline-5-carboxamide

C26H29F3N6O3 — CID 58228049

IUPACN-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(1,4-oxazepan-4-yl)quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1cccc2nc(N3CCCOCC3)ccc12
InChIInChI=1S/C26H29F3N6O3/c27-26(28,29)25-31-15-18(16-32-25)22(34-8-12-38-13-9-34)17-30-24(36)20-3-1-4-21-19(20)5-6-23(33-21)35-7-2-11-37-14-10-35/h1,3-6,15-16,22H,2,7-14,17H2,(H,30,36)
InChIKeyDGWPEXYNPFKYLP-UHFFFAOYSA-N
MW530.55 g/mol
LogP3.07
Rot. Bonds6

About N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(1,4-oxazepan-4-yl)quinoline-5-carboxamide

N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(1,4-oxazepan-4-yl)quinoline-5-carboxamide (PubChem CID 58228049) has the molecular formula C26H29F3N6O3 and a molecular weight of 530.55 g/mol. Its IUPAC name is N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(1,4-oxazepan-4-yl)quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(1,4-oxazepan-4-yl)quinoline-5-carboxamide
PubChem CID58228049
Molecular FormulaC26H29F3N6O3
Molecular Weight530.55 g/mol
Exact Mass530.23
IUPAC NameN-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(1,4-oxazepan-4-yl)quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1cccc2nc(N3CCCOCC3)ccc12
InChIInChI=1S/C26H29F3N6O3/c27-26(28,29)25-31-15-18(16-32-25)22(34-8-12-38-13-9-34)17-30-24(36)20-3-1-4-21-19(20)5-6-23(33-21)35-7-2-11-37-14-10-35/h1,3-6,15-16,22H,2,7-14,17H2,(H,30,36)
InChIKeyDGWPEXYNPFKYLP-UHFFFAOYSA-N
XLogP3.07
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(1,4-oxazepan-4-yl)quinoline-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-morpholin-4-ylquinoline-5-carboxamide;sulfane
CID 159795838
N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-5-carboxamide
CID 58228479
N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(3-propan-2-yloxypropylamino)quinoline-5-carboxamide
CID 58228401
6-chloro-2-(2-methylmorpholin-4-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228139
N-[(2S)-2-(dimethylamino)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperazin-1-ylquinoline-5-carboxamide
CID 143883857
N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide
CID 58228206
6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 76709218
6-chloro-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228359
N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]isoquinoline-5-carboxamide
CID 58227869
N-[2-(2-cyclopentylpyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide
CID 58228250
2-(cyclopropylmethylamino)-N-[2-(2-methylpyrimidin-5-yl)-2-morpholin-4-ylethyl]quinoline-5-carboxamide
CID 143883881
2-(butan-2-ylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228356

Frequently Asked Questions

What is the IUPAC name of N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(1,4-oxazepan-4-yl)quinoline-5-carboxamide?
The IUPAC name of N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(1,4-oxazepan-4-yl)quinoline-5-carboxamide (CID 58228049) is N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(1,4-oxazepan-4-yl)quinoline-5-carboxamide.
What is the SMILES notation for N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(1,4-oxazepan-4-yl)quinoline-5-carboxamide?
The canonical SMILES for N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(1,4-oxazepan-4-yl)quinoline-5-carboxamide is O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1cccc2nc(N3CCCOCC3)ccc12.
What is the InChIKey of N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(1,4-oxazepan-4-yl)quinoline-5-carboxamide?
The InChIKey is DGWPEXYNPFKYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O3/c27-26(28,29)25-31-15-18(16-32-25)22(34-8-12-38-13-9-34)17-30-24(36)20-3-1-4-21-19(20)5-6-23(33-21)35-7-2-11-37-14-10-35/h1,3-6,15-16,22H,2,7-14,17H2,(H,30,36).
What are the key properties of N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(1,4-oxazepan-4-yl)quinoline-5-carboxamide?
N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(1,4-oxazepan-4-yl)quinoline-5-carboxamide has a molecular weight of 530.55 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(1,4-oxazepan-4-yl)quinoline-5-carboxamide is sourced from PubChem (CID 58228049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).