N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

C26H29F3N6O2 — CID 54772206

IUPACN-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESCOc1cnccc1C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C26H29F3N6O2/c1-37-23-11-30-9-8-20(23)16-2-5-19(6-3-16)35-13-18(14-35)34-24(36)12-31-25-21-10-17(26(27,28)29)4-7-22(21)32-15-33-25/h4,7-11,15-16,18-19H,2-3,5-6,12-14H2,1H3,(H,34,36)(H,31,32,33)
InChIKeyWUDISVMQPSNWSK-UHFFFAOYSA-N
MW514.55 g/mol
LogP3.99
Rot. Bonds7

About N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (PubChem CID 54772206) has the molecular formula C26H29F3N6O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
PubChem CID54772206
Molecular FormulaC26H29F3N6O2
Molecular Weight514.55 g/mol
Exact Mass514.23
IUPAC NameN-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESCOc1cnccc1C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C26H29F3N6O2/c1-37-23-11-30-9-8-20(23)16-2-5-19(6-3-16)35-13-18(14-35)34-24(36)12-31-25-21-10-17(26(27,28)29)4-7-22(21)32-15-33-25/h4,7-11,15-16,18-19H,2-3,5-6,12-14H2,1H3,(H,34,36)(H,31,32,33)
InChIKeyWUDISVMQPSNWSK-UHFFFAOYSA-N
XLogP3.99
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The IUPAC name of N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (CID 54772206) is N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is COc1cnccc1C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The InChIKey is WUDISVMQPSNWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O2/c1-37-23-11-30-9-8-20(23)16-2-5-19(6-3-16)35-13-18(14-35)34-24(36)12-31-25-21-10-17(26(27,28)29)4-7-22(21)32-15-33-25/h4,7-11,15-16,18-19H,2-3,5-6,12-14H2,1H3,(H,34,36)(H,31,32,33).
What are the key properties of N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide has a molecular weight of 514.55 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is sourced from PubChem (CID 54772206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).