N-[4-methoxy-2-[2-[methyl-[1-[6-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]amino]ethyl]phenyl]formamide

C28H32F3N7O4 — CID 143808132

IUPACN-[4-methoxy-2-[2-[methyl-[1-[6-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]amino]ethyl]phenyl]formamide
SMILESCOc1ccc(NC=O)c(CCN(C)C2CCN(c3cc(C(=O)N4CCc5noc(C(F)(F)F)c5C4)ncn3)CC2)c1
InChIInChI=1S/C28H32F3N7O4/c1-36(9-5-18-13-20(41-2)3-4-22(18)34-17-39)19-6-10-37(11-7-19)25-14-24(32-16-33-25)27(40)38-12-8-23-21(15-38)26(42-35-23)28(29,30)31/h3-4,13-14,16-17,19H,5-12,15H2,1-2H3,(H,34,39)
InChIKeyUYBRTHATJIUXRF-UHFFFAOYSA-N
MW587.60 g/mol
LogP3.40
Rot. Bonds9

About N-[4-methoxy-2-[2-[methyl-[1-[6-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]amino]ethyl]phenyl]formamide

N-[4-methoxy-2-[2-[methyl-[1-[6-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]amino]ethyl]phenyl]formamide (PubChem CID 143808132) has the molecular formula C28H32F3N7O4 and a molecular weight of 587.60 g/mol. Its IUPAC name is N-[4-methoxy-2-[2-[methyl-[1-[6-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]amino]ethyl]phenyl]formamide.

Molecular Properties

Compound NameN-[4-methoxy-2-[2-[methyl-[1-[6-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]amino]ethyl]phenyl]formamide
PubChem CID143808132
Molecular FormulaC28H32F3N7O4
Molecular Weight587.60 g/mol
Exact Mass587.25
IUPAC NameN-[4-methoxy-2-[2-[methyl-[1-[6-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]amino]ethyl]phenyl]formamide
SMILESCOc1ccc(NC=O)c(CCN(C)C2CCN(c3cc(C(=O)N4CCc5noc(C(F)(F)F)c5C4)ncn3)CC2)c1
InChIInChI=1S/C28H32F3N7O4/c1-36(9-5-18-13-20(41-2)3-4-22(18)34-17-39)19-6-10-37(11-7-19)25-14-24(32-16-33-25)27(40)38-12-8-23-21(15-38)26(42-35-23)28(29,30)31/h3-4,13-14,16-17,19H,5-12,15H2,1-2H3,(H,34,39)
InChIKeyUYBRTHATJIUXRF-UHFFFAOYSA-N
XLogP3.40
TPSA116.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.60
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-2-[2-[methyl-[1-[6-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]amino]ethyl]phenyl]formamide?
The IUPAC name of N-[4-methoxy-2-[2-[methyl-[1-[6-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]amino]ethyl]phenyl]formamide (CID 143808132) is N-[4-methoxy-2-[2-[methyl-[1-[6-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]amino]ethyl]phenyl]formamide.
What is the SMILES notation for N-[4-methoxy-2-[2-[methyl-[1-[6-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]amino]ethyl]phenyl]formamide?
The canonical SMILES for N-[4-methoxy-2-[2-[methyl-[1-[6-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]amino]ethyl]phenyl]formamide is COc1ccc(NC=O)c(CCN(C)C2CCN(c3cc(C(=O)N4CCc5noc(C(F)(F)F)c5C4)ncn3)CC2)c1.
What is the InChIKey of N-[4-methoxy-2-[2-[methyl-[1-[6-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]amino]ethyl]phenyl]formamide?
The InChIKey is UYBRTHATJIUXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O4/c1-36(9-5-18-13-20(41-2)3-4-22(18)34-17-39)19-6-10-37(11-7-19)25-14-24(32-16-33-25)27(40)38-12-8-23-21(15-38)26(42-35-23)28(29,30)31/h3-4,13-14,16-17,19H,5-12,15H2,1-2H3,(H,34,39).
What are the key properties of N-[4-methoxy-2-[2-[methyl-[1-[6-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]amino]ethyl]phenyl]formamide?
N-[4-methoxy-2-[2-[methyl-[1-[6-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]amino]ethyl]phenyl]formamide has a molecular weight of 587.60 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-2-[2-[methyl-[1-[6-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]amino]ethyl]phenyl]formamide is sourced from PubChem (CID 143808132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).