N-[5-[6-[(2R)-1-methoxypropan-2-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C27H29F3N4O4 — CID 90456551

IUPACN-[5-[6-[(2R)-1-methoxypropan-2-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCOC[C@@H](C)Oc1ncc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1N1CCOCC1
InChIInChI=1S/C27H29F3N4O4/c1-17(16-36-3)38-26-24(34-7-9-37-10-8-34)12-20(14-32-26)23-13-22(15-31-18(23)2)33-25(35)19-5-4-6-21(11-19)27(28,29)30/h4-6,11-15,17H,7-10,16H2,1-3H3,(H,33,35)/t17-/m1/s1
InChIKeyPINFNWUKVWZSSS-QGZVFWFLSA-N
MW530.55 g/mol
LogP4.97
Rot. Bonds8

About N-[5-[6-[(2R)-1-methoxypropan-2-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-[6-[(2R)-1-methoxypropan-2-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 90456551) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is N-[5-[6-[(2R)-1-methoxypropan-2-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[6-[(2R)-1-methoxypropan-2-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID90456551
Molecular FormulaC27H29F3N4O4
Molecular Weight530.55 g/mol
Exact Mass530.21
IUPAC NameN-[5-[6-[(2R)-1-methoxypropan-2-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCOC[C@@H](C)Oc1ncc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1N1CCOCC1
InChIInChI=1S/C27H29F3N4O4/c1-17(16-36-3)38-26-24(34-7-9-37-10-8-34)12-20(14-32-26)23-13-22(15-31-18(23)2)33-25(35)19-5-4-6-21(11-19)27(28,29)30/h4-6,11-15,17H,7-10,16H2,1-3H3,(H,33,35)/t17-/m1/s1
InChIKeyPINFNWUKVWZSSS-QGZVFWFLSA-N
XLogP4.97
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[(2R)-1-methoxypropan-2-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[6-[(2R)-1-methoxypropan-2-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 90456551) is N-[5-[6-[(2R)-1-methoxypropan-2-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[6-[(2R)-1-methoxypropan-2-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[6-[(2R)-1-methoxypropan-2-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is COC[C@@H](C)Oc1ncc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1N1CCOCC1.
What is the InChIKey of N-[5-[6-[(2R)-1-methoxypropan-2-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PINFNWUKVWZSSS-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H29F3N4O4/c1-17(16-36-3)38-26-24(34-7-9-37-10-8-34)12-20(14-32-26)23-13-22(15-31-18(23)2)33-25(35)19-5-4-6-21(11-19)27(28,29)30/h4-6,11-15,17H,7-10,16H2,1-3H3,(H,33,35)/t17-/m1/s1.
What are the key properties of N-[5-[6-[(2R)-1-methoxypropan-2-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[6-[(2R)-1-methoxypropan-2-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 530.55 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[(2R)-1-methoxypropan-2-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90456551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).