N-[4-methyl-3-[2-(1-methylpiperidin-4-yl)oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C29H38F3N5O3 — CID 155160789

IUPACN-[4-methyl-3-[2-(1-methylpiperidin-4-yl)oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(CC(F)(F)F)C2)cc1-c1cc(OC2CCN(C)CC2)nc(N2CCOCC2)c1
InChIInChI=1S/C29H38F3N5O3/c1-20-3-4-23(33-28(38)37-10-5-21(19-37)18-29(30,31)32)17-25(20)22-15-26(36-11-13-39-14-12-36)34-27(16-22)40-24-6-8-35(2)9-7-24/h3-4,15-17,21,24H,5-14,18-19H2,1-2H3,(H,33,38)
InChIKeyPCUYQILYJQNTSP-UHFFFAOYSA-N
MW561.65 g/mol
LogP5.17
Rot. Bonds6

About N-[4-methyl-3-[2-(1-methylpiperidin-4-yl)oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

N-[4-methyl-3-[2-(1-methylpiperidin-4-yl)oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 155160789) has the molecular formula C29H38F3N5O3 and a molecular weight of 561.65 g/mol. Its IUPAC name is N-[4-methyl-3-[2-(1-methylpiperidin-4-yl)oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[2-(1-methylpiperidin-4-yl)oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID155160789
Molecular FormulaC29H38F3N5O3
Molecular Weight561.65 g/mol
Exact Mass561.29
IUPAC NameN-[4-methyl-3-[2-(1-methylpiperidin-4-yl)oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(CC(F)(F)F)C2)cc1-c1cc(OC2CCN(C)CC2)nc(N2CCOCC2)c1
InChIInChI=1S/C29H38F3N5O3/c1-20-3-4-23(33-28(38)37-10-5-21(19-37)18-29(30,31)32)17-25(20)22-15-26(36-11-13-39-14-12-36)34-27(16-22)40-24-6-8-35(2)9-7-24/h3-4,15-17,21,24H,5-14,18-19H2,1-2H3,(H,33,38)
InChIKeyPCUYQILYJQNTSP-UHFFFAOYSA-N
XLogP5.17
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-(1-methylpiperidin-4-yl)oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[4-methyl-3-[2-(1-methylpiperidin-4-yl)oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 155160789) is N-[4-methyl-3-[2-(1-methylpiperidin-4-yl)oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[2-(1-methylpiperidin-4-yl)oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-methyl-3-[2-(1-methylpiperidin-4-yl)oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC(CC(F)(F)F)C2)cc1-c1cc(OC2CCN(C)CC2)nc(N2CCOCC2)c1.
What is the InChIKey of N-[4-methyl-3-[2-(1-methylpiperidin-4-yl)oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is PCUYQILYJQNTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N5O3/c1-20-3-4-23(33-28(38)37-10-5-21(19-37)18-29(30,31)32)17-25(20)22-15-26(36-11-13-39-14-12-36)34-27(16-22)40-24-6-8-35(2)9-7-24/h3-4,15-17,21,24H,5-14,18-19H2,1-2H3,(H,33,38).
What are the key properties of N-[4-methyl-3-[2-(1-methylpiperidin-4-yl)oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
N-[4-methyl-3-[2-(1-methylpiperidin-4-yl)oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 561.65 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[2-(1-methylpiperidin-4-yl)oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 155160789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).