2-[4-(aminomethyl)piperidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

C27H31ClF3N7O2 — CID 58227895

IUPAC2-[4-(aminomethyl)piperidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESNCC1CCN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCOCC4)c(Cl)ccc3n2)CC1
InChIInChI=1S/C27H31ClF3N7O2/c28-20-2-3-21-19(1-4-23(36-21)38-7-5-17(13-32)6-8-38)24(20)25(39)33-16-22(37-9-11-40-12-10-37)18-14-34-26(35-15-18)27(29,30)31/h1-4,14-15,17,22H,5-13,16,32H2,(H,33,39)
InChIKeyZEVIIMDWUVVYPM-UHFFFAOYSA-N
MW578.04 g/mol
LogP3.68
Rot. Bonds7

About 2-[4-(aminomethyl)piperidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

2-[4-(aminomethyl)piperidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 58227895) has the molecular formula C27H31ClF3N7O2 and a molecular weight of 578.04 g/mol. Its IUPAC name is 2-[4-(aminomethyl)piperidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)piperidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
PubChem CID58227895
Molecular FormulaC27H31ClF3N7O2
Molecular Weight578.04 g/mol
Exact Mass577.22
IUPAC Name2-[4-(aminomethyl)piperidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESNCC1CCN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCOCC4)c(Cl)ccc3n2)CC1
InChIInChI=1S/C27H31ClF3N7O2/c28-20-2-3-21-19(1-4-23(36-21)38-7-5-17(13-32)6-8-38)24(20)25(39)33-16-22(37-9-11-40-12-10-37)18-14-34-26(35-15-18)27(29,30)31/h1-4,14-15,17,22H,5-13,16,32H2,(H,33,39)
InChIKeyZEVIIMDWUVVYPM-UHFFFAOYSA-N
XLogP3.68
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.04
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 58227895) is 2-[4-(aminomethyl)piperidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.
What is the SMILES notation for 2-[4-(aminomethyl)piperidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The canonical SMILES for 2-[4-(aminomethyl)piperidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is NCC1CCN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCOCC4)c(Cl)ccc3n2)CC1.
What is the InChIKey of 2-[4-(aminomethyl)piperidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The InChIKey is ZEVIIMDWUVVYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3N7O2/c28-20-2-3-21-19(1-4-23(36-21)38-7-5-17(13-32)6-8-38)24(20)25(39)33-16-22(37-9-11-40-12-10-37)18-14-34-26(35-15-18)27(29,30)31/h1-4,14-15,17,22H,5-13,16,32H2,(H,33,39).
What are the key properties of 2-[4-(aminomethyl)piperidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
2-[4-(aminomethyl)piperidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 578.04 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)piperidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58227895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).