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

C30H37ClF3N7O2 — CID 58227879

IUPAC6-chloro-2-[4-(3-hydroxypropylamino)piperidin-1-yl]-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(N3CCC(NCCCO)CC3)ccc12
InChIInChI=1S/C30H37ClF3N7O2/c31-23-6-7-24-22(5-8-26(39-24)41-14-9-21(10-15-41)35-11-4-16-42)27(23)28(43)36-19-25(40-12-2-1-3-13-40)20-17-37-29(38-18-20)30(32,33)34/h5-8,17-18,21,25,35,42H,1-4,9-16,19H2,(H,36,43)
InChIKeyFZMIOZPISZYQBD-UHFFFAOYSA-N
MW620.12 g/mol
LogP4.59
Rot. Bonds10

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

6-chloro-2-[4-(3-hydroxypropylamino)piperidin-1-yl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 58227879) has the molecular formula C30H37ClF3N7O2 and a molecular weight of 620.12 g/mol. Its IUPAC name is 6-chloro-2-[4-(3-hydroxypropylamino)piperidin-1-yl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[4-(3-hydroxypropylamino)piperidin-1-yl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
PubChem CID58227879
Molecular FormulaC30H37ClF3N7O2
Molecular Weight620.12 g/mol
Exact Mass619.26
IUPAC Name6-chloro-2-[4-(3-hydroxypropylamino)piperidin-1-yl]-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(N3CCC(NCCCO)CC3)ccc12
InChIInChI=1S/C30H37ClF3N7O2/c31-23-6-7-24-22(5-8-26(39-24)41-14-9-21(10-15-41)35-11-4-16-42)27(23)28(43)36-19-25(40-12-2-1-3-13-40)20-17-37-29(38-18-20)30(32,33)34/h5-8,17-18,21,25,35,42H,1-4,9-16,19H2,(H,36,43)
InChIKeyFZMIOZPISZYQBD-UHFFFAOYSA-N
XLogP4.59
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.12
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-(3-hydroxypropylamino)piperidin-1-yl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-2-[4-(3-hydroxypropylamino)piperidin-1-yl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 58227879) is 6-chloro-2-[4-(3-hydroxypropylamino)piperidin-1-yl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-2-[4-(3-hydroxypropylamino)piperidin-1-yl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-2-[4-(3-hydroxypropylamino)piperidin-1-yl]-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(N3CCC(NCCCO)CC3)ccc12.
What is the InChIKey of 6-chloro-2-[4-(3-hydroxypropylamino)piperidin-1-yl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The InChIKey is FZMIOZPISZYQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClF3N7O2/c31-23-6-7-24-22(5-8-26(39-24)41-14-9-21(10-15-41)35-11-4-16-42)27(23)28(43)36-19-25(40-12-2-1-3-13-40)20-17-37-29(38-18-20)30(32,33)34/h5-8,17-18,21,25,35,42H,1-4,9-16,19H2,(H,36,43).
What are the key properties of 6-chloro-2-[4-(3-hydroxypropylamino)piperidin-1-yl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
6-chloro-2-[4-(3-hydroxypropylamino)piperidin-1-yl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 620.12 g/mol, XLogP of 4.59, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-(3-hydroxypropylamino)piperidin-1-yl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58227879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).