6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-(dimethylamino)piperidin-1-yl]quinoline-5-carboxamide

C29H33ClF5N7O — CID 58228213

IUPAC6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-(dimethylamino)piperidin-1-yl]quinoline-5-carboxamide
SMILESCN(C)[C@@H]1CCCN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCC(F)(F)CC4)c(Cl)ccc3n2)C1
InChIInChI=1S/C29H33ClF5N7O/c1-40(2)19-4-3-11-42(17-19)24-8-5-20-22(39-24)7-6-21(30)25(20)26(43)36-16-23(41-12-9-28(31,32)10-13-41)18-14-37-27(38-15-18)29(33,34)35/h5-8,14-15,19,23H,3-4,9-13,16-17H2,1-2H3,(H,36,43)/t19-,23?/m1/s1
InChIKeyBQXWAXFNDIEYFR-HWYAHNCWSA-N
MW626.07 g/mol
LogP5.43
Rot. Bonds7

About 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-(dimethylamino)piperidin-1-yl]quinoline-5-carboxamide

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-(dimethylamino)piperidin-1-yl]quinoline-5-carboxamide (PubChem CID 58228213) has the molecular formula C29H33ClF5N7O and a molecular weight of 626.07 g/mol. Its IUPAC name is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-(dimethylamino)piperidin-1-yl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-(dimethylamino)piperidin-1-yl]quinoline-5-carboxamide
PubChem CID58228213
Molecular FormulaC29H33ClF5N7O
Molecular Weight626.07 g/mol
Exact Mass625.24
IUPAC Name6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-(dimethylamino)piperidin-1-yl]quinoline-5-carboxamide
SMILESCN(C)[C@@H]1CCCN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCC(F)(F)CC4)c(Cl)ccc3n2)C1
InChIInChI=1S/C29H33ClF5N7O/c1-40(2)19-4-3-11-42(17-19)24-8-5-20-22(39-24)7-6-21(30)25(20)26(43)36-16-23(41-12-9-28(31,32)10-13-41)18-14-37-27(38-15-18)29(33,34)35/h5-8,14-15,19,23H,3-4,9-13,16-17H2,1-2H3,(H,36,43)/t19-,23?/m1/s1
InChIKeyBQXWAXFNDIEYFR-HWYAHNCWSA-N
XLogP5.43
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.07
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-(dimethylamino)piperidin-1-yl]quinoline-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-(dimethylamino)piperidin-1-yl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-(dimethylamino)piperidin-1-yl]quinoline-5-carboxamide (CID 58228213) is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-(dimethylamino)piperidin-1-yl]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-(dimethylamino)piperidin-1-yl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-(dimethylamino)piperidin-1-yl]quinoline-5-carboxamide is CN(C)[C@@H]1CCCN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCC(F)(F)CC4)c(Cl)ccc3n2)C1.
What is the InChIKey of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-(dimethylamino)piperidin-1-yl]quinoline-5-carboxamide?
The InChIKey is BQXWAXFNDIEYFR-HWYAHNCWSA-N. The full InChI is InChI=1S/C29H33ClF5N7O/c1-40(2)19-4-3-11-42(17-19)24-8-5-20-22(39-24)7-6-21(30)25(20)26(43)36-16-23(41-12-9-28(31,32)10-13-41)18-14-37-27(38-15-18)29(33,34)35/h5-8,14-15,19,23H,3-4,9-13,16-17H2,1-2H3,(H,36,43)/t19-,23?/m1/s1.
What are the key properties of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-(dimethylamino)piperidin-1-yl]quinoline-5-carboxamide?
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-(dimethylamino)piperidin-1-yl]quinoline-5-carboxamide has a molecular weight of 626.07 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-(dimethylamino)piperidin-1-yl]quinoline-5-carboxamide is sourced from PubChem (CID 58228213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).