N-[1-[[4-[2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-1,1,1-trifluoro-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide

C35H45F3N6O5 — CID 11331411

IUPACN-[1-[[4-[2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-1,1,1-trifluoro-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
SMILESCC(C)C(NC(=O)c1ccc2ccccc2n1)C(=O)NC(C(O)CN1CCC(OCc2ccncc2)CC1C(=O)NC(C)(C)C)C(F)(F)F
InChIInChI=1S/C35H45F3N6O5/c1-21(2)29(41-31(46)26-11-10-23-8-6-7-9-25(23)40-26)33(48)42-30(35(36,37)38)28(45)19-44-17-14-24(49-20-22-12-15-39-16-13-22)18-27(44)32(47)43-34(3,4)5/h6-13,15-16,21,24,27-30,45H,14,17-20H2,1-5H3,(H,41,46)(H,42,48)(H,43,47)
InChIKeyCTEOXIWLMQAVCZ-UHFFFAOYSA-N
MW686.78 g/mol
LogP3.76
Rot. Bonds12

About N-[1-[[4-[2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-1,1,1-trifluoro-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide

N-[1-[[4-[2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-1,1,1-trifluoro-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide (PubChem CID 11331411) has the molecular formula C35H45F3N6O5 and a molecular weight of 686.78 g/mol. Its IUPAC name is N-[1-[[4-[2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-1,1,1-trifluoro-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[4-[2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-1,1,1-trifluoro-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
PubChem CID11331411
Molecular FormulaC35H45F3N6O5
Molecular Weight686.78 g/mol
Exact Mass686.34
IUPAC NameN-[1-[[4-[2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-1,1,1-trifluoro-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
SMILESCC(C)C(NC(=O)c1ccc2ccccc2n1)C(=O)NC(C(O)CN1CCC(OCc2ccncc2)CC1C(=O)NC(C)(C)C)C(F)(F)F
InChIInChI=1S/C35H45F3N6O5/c1-21(2)29(41-31(46)26-11-10-23-8-6-7-9-25(23)40-26)33(48)42-30(35(36,37)38)28(45)19-44-17-14-24(49-20-22-12-15-39-16-13-22)18-27(44)32(47)43-34(3,4)5/h6-13,15-16,21,24,27-30,45H,14,17-20H2,1-5H3,(H,41,46)(H,42,48)(H,43,47)
InChIKeyCTEOXIWLMQAVCZ-UHFFFAOYSA-N
XLogP3.76
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.78
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[1-[[4-[2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-1,1,1-trifluoro-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-1,1,1-trifluoro-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
The IUPAC name of N-[1-[[4-[2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-1,1,1-trifluoro-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide (CID 11331411) is N-[1-[[4-[2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-1,1,1-trifluoro-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[1-[[4-[2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-1,1,1-trifluoro-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[1-[[4-[2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-1,1,1-trifluoro-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide is CC(C)C(NC(=O)c1ccc2ccccc2n1)C(=O)NC(C(O)CN1CCC(OCc2ccncc2)CC1C(=O)NC(C)(C)C)C(F)(F)F.
What is the InChIKey of N-[1-[[4-[2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-1,1,1-trifluoro-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
The InChIKey is CTEOXIWLMQAVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F3N6O5/c1-21(2)29(41-31(46)26-11-10-23-8-6-7-9-25(23)40-26)33(48)42-30(35(36,37)38)28(45)19-44-17-14-24(49-20-22-12-15-39-16-13-22)18-27(44)32(47)43-34(3,4)5/h6-13,15-16,21,24,27-30,45H,14,17-20H2,1-5H3,(H,41,46)(H,42,48)(H,43,47).
What are the key properties of N-[1-[[4-[2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-1,1,1-trifluoro-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
N-[1-[[4-[2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-1,1,1-trifluoro-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide has a molecular weight of 686.78 g/mol, XLogP of 3.76, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-1,1,1-trifluoro-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 11331411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).