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

C27H29ClF3N5O2 — CID 58228374

IUPAC6-chloro-2-[(3R)-3-hydroxycyclopentyl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCCCC1)c1c(Cl)ccc2nc(C3CC[C@@H](O)C3)ccc12
InChIInChI=1S/C27H29ClF3N5O2/c28-20-7-9-22-19(6-8-21(35-22)16-4-5-18(37)12-16)24(20)25(38)32-15-23(36-10-2-1-3-11-36)17-13-33-26(34-14-17)27(29,30)31/h6-9,13-14,16,18,23,37H,1-5,10-12,15H2,(H,32,38)/t16?,18-,23?/m1/s1
InChIKeyZNOANTIGLWIQHU-BISSLNBESA-N
MW548.01 g/mol
LogP5.28
Rot. Bonds6

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

6-chloro-2-[(3R)-3-hydroxycyclopentyl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 58228374) has the molecular formula C27H29ClF3N5O2 and a molecular weight of 548.01 g/mol. Its IUPAC name is 6-chloro-2-[(3R)-3-hydroxycyclopentyl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[(3R)-3-hydroxycyclopentyl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
PubChem CID58228374
Molecular FormulaC27H29ClF3N5O2
Molecular Weight548.01 g/mol
Exact Mass547.20
IUPAC Name6-chloro-2-[(3R)-3-hydroxycyclopentyl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCCCC1)c1c(Cl)ccc2nc(C3CC[C@@H](O)C3)ccc12
InChIInChI=1S/C27H29ClF3N5O2/c28-20-7-9-22-19(6-8-21(35-22)16-4-5-18(37)12-16)24(20)25(38)32-15-23(36-10-2-1-3-11-36)17-13-33-26(34-14-17)27(29,30)31/h6-9,13-14,16,18,23,37H,1-5,10-12,15H2,(H,32,38)/t16?,18-,23?/m1/s1
InChIKeyZNOANTIGLWIQHU-BISSLNBESA-N
XLogP5.28
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.01
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(3R)-3-hydroxycyclopentyl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-2-[(3R)-3-hydroxycyclopentyl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 58228374) is 6-chloro-2-[(3R)-3-hydroxycyclopentyl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-2-[(3R)-3-hydroxycyclopentyl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-2-[(3R)-3-hydroxycyclopentyl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCCCC1)c1c(Cl)ccc2nc(C3CC[C@@H](O)C3)ccc12.
What is the InChIKey of 6-chloro-2-[(3R)-3-hydroxycyclopentyl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The InChIKey is ZNOANTIGLWIQHU-BISSLNBESA-N. The full InChI is InChI=1S/C27H29ClF3N5O2/c28-20-7-9-22-19(6-8-21(35-22)16-4-5-18(37)12-16)24(20)25(38)32-15-23(36-10-2-1-3-11-36)17-13-33-26(34-14-17)27(29,30)31/h6-9,13-14,16,18,23,37H,1-5,10-12,15H2,(H,32,38)/t16?,18-,23?/m1/s1.
What are the key properties of 6-chloro-2-[(3R)-3-hydroxycyclopentyl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
6-chloro-2-[(3R)-3-hydroxycyclopentyl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 548.01 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(3R)-3-hydroxycyclopentyl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58228374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).