2-cyclobutylidene-2-[[4-[[3-[2-(difluoromethoxy)-4-pyridinyl]-4-methoxyphenyl]methyl]phenyl]methylamino]ethanol

C27H28F2N2O3 — CID 178019825

IUPAC2-cyclobutylidene-2-[[4-[[3-[2-(difluoromethoxy)-4-pyridinyl]-4-methoxyphenyl]methyl]phenyl]methylamino]ethanol
SMILESCOc1ccc(Cc2ccc(CNC(CO)=C3CCC3)cc2)cc1-c1ccnc(OC(F)F)c1
InChIInChI=1S/C27H28F2N2O3/c1-33-25-10-9-20(14-23(25)22-11-12-30-26(15-22)34-27(28)29)13-18-5-7-19(8-6-18)16-31-24(17-32)21-3-2-4-21/h5-12,14-15,27,31-32H,2-4,13,16-17H2,1H3
InChIKeyDCYAOGRKKFWMKW-UHFFFAOYSA-N
MW466.53 g/mol
LogP5.47
Rot. Bonds10

About 2-cyclobutylidene-2-[[4-[[3-[2-(difluoromethoxy)-4-pyridinyl]-4-methoxyphenyl]methyl]phenyl]methylamino]ethanol

2-cyclobutylidene-2-[[4-[[3-[2-(difluoromethoxy)-4-pyridinyl]-4-methoxyphenyl]methyl]phenyl]methylamino]ethanol (PubChem CID 178019825) has the molecular formula C27H28F2N2O3 and a molecular weight of 466.53 g/mol. Its IUPAC name is 2-cyclobutylidene-2-[[4-[[3-[2-(difluoromethoxy)-4-pyridinyl]-4-methoxyphenyl]methyl]phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-cyclobutylidene-2-[[4-[[3-[2-(difluoromethoxy)-4-pyridinyl]-4-methoxyphenyl]methyl]phenyl]methylamino]ethanol
PubChem CID178019825
Molecular FormulaC27H28F2N2O3
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Name2-cyclobutylidene-2-[[4-[[3-[2-(difluoromethoxy)-4-pyridinyl]-4-methoxyphenyl]methyl]phenyl]methylamino]ethanol
SMILESCOc1ccc(Cc2ccc(CNC(CO)=C3CCC3)cc2)cc1-c1ccnc(OC(F)F)c1
InChIInChI=1S/C27H28F2N2O3/c1-33-25-10-9-20(14-23(25)22-11-12-30-26(15-22)34-27(28)29)13-18-5-7-19(8-6-18)16-31-24(17-32)21-3-2-4-21/h5-12,14-15,27,31-32H,2-4,13,16-17H2,1H3
InChIKeyDCYAOGRKKFWMKW-UHFFFAOYSA-N
XLogP5.47
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-cyclobutylidene-2-[[4-[[3-[2-(difluoromethoxy)-4-pyridinyl]-4-methoxyphenyl]methyl]phenyl]methylamino]ethanol with MolForge

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Related Compounds

4-benzyl-1-methoxy-2-phenylbenzene
CID 19420150
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea
CID 168892641
tert-butyl N-[[2-(difluoromethoxy)-4-pyridinyl]methyl]carbamate
CID 59461467
1-[4-(5-fluoro-2-methoxyphenyl)phenyl]-N-methylmethanamine
CID 54910277
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,4,5-trimethoxybenzamide
CID 34626354
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244063
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126381
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 46486397
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967818
N-[[4-(carbamoylamino)phenyl]methyl]-3-(difluoromethoxy)-4-methoxybenzamide
CID 51122096
4-(difluoromethoxy)-3-methoxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 52554684
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 47009227

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylidene-2-[[4-[[3-[2-(difluoromethoxy)-4-pyridinyl]-4-methoxyphenyl]methyl]phenyl]methylamino]ethanol?
The IUPAC name of 2-cyclobutylidene-2-[[4-[[3-[2-(difluoromethoxy)-4-pyridinyl]-4-methoxyphenyl]methyl]phenyl]methylamino]ethanol (CID 178019825) is 2-cyclobutylidene-2-[[4-[[3-[2-(difluoromethoxy)-4-pyridinyl]-4-methoxyphenyl]methyl]phenyl]methylamino]ethanol.
What is the SMILES notation for 2-cyclobutylidene-2-[[4-[[3-[2-(difluoromethoxy)-4-pyridinyl]-4-methoxyphenyl]methyl]phenyl]methylamino]ethanol?
The canonical SMILES for 2-cyclobutylidene-2-[[4-[[3-[2-(difluoromethoxy)-4-pyridinyl]-4-methoxyphenyl]methyl]phenyl]methylamino]ethanol is COc1ccc(Cc2ccc(CNC(CO)=C3CCC3)cc2)cc1-c1ccnc(OC(F)F)c1.
What is the InChIKey of 2-cyclobutylidene-2-[[4-[[3-[2-(difluoromethoxy)-4-pyridinyl]-4-methoxyphenyl]methyl]phenyl]methylamino]ethanol?
The InChIKey is DCYAOGRKKFWMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O3/c1-33-25-10-9-20(14-23(25)22-11-12-30-26(15-22)34-27(28)29)13-18-5-7-19(8-6-18)16-31-24(17-32)21-3-2-4-21/h5-12,14-15,27,31-32H,2-4,13,16-17H2,1H3.
What are the key properties of 2-cyclobutylidene-2-[[4-[[3-[2-(difluoromethoxy)-4-pyridinyl]-4-methoxyphenyl]methyl]phenyl]methylamino]ethanol?
2-cyclobutylidene-2-[[4-[[3-[2-(difluoromethoxy)-4-pyridinyl]-4-methoxyphenyl]methyl]phenyl]methylamino]ethanol has a molecular weight of 466.53 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylidene-2-[[4-[[3-[2-(difluoromethoxy)-4-pyridinyl]-4-methoxyphenyl]methyl]phenyl]methylamino]ethanol is sourced from PubChem (CID 178019825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).