N-(aminomethylidene)-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutane-1-carboxamide

C23H22F6N2O2 — CID 89058370

IUPACN-(aminomethylidene)-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutane-1-carboxamide
SMILESC[C@@H](OCC1(c2ccccc2)CC(C(=O)/N=C/N)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22F6N2O2/c1-14(15-7-18(22(24,25)26)9-19(8-15)23(27,28)29)33-12-21(17-5-3-2-4-6-17)10-16(11-21)20(32)31-13-30/h2-9,13-14,16H,10-12H2,1H3,(H2,30,31,32)/t14-,16?,21?/m1/s1
InChIKeyWFKHFLIIKYUKRQ-HXJYWVFZSA-N
MW472.43 g/mol
LogP5.66
Rot. Bonds6

About N-(aminomethylidene)-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutane-1-carboxamide

N-(aminomethylidene)-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutane-1-carboxamide (PubChem CID 89058370) has the molecular formula C23H22F6N2O2 and a molecular weight of 472.43 g/mol. Its IUPAC name is N-(aminomethylidene)-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(aminomethylidene)-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutane-1-carboxamide
PubChem CID89058370
Molecular FormulaC23H22F6N2O2
Molecular Weight472.43 g/mol
Exact Mass472.16
IUPAC NameN-(aminomethylidene)-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutane-1-carboxamide
SMILESC[C@@H](OCC1(c2ccccc2)CC(C(=O)/N=C/N)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22F6N2O2/c1-14(15-7-18(22(24,25)26)9-19(8-15)23(27,28)29)33-12-21(17-5-3-2-4-6-17)10-16(11-21)20(32)31-13-30/h2-9,13-14,16H,10-12H2,1H3,(H2,30,31,32)/t14-,16?,21?/m1/s1
InChIKeyWFKHFLIIKYUKRQ-HXJYWVFZSA-N
XLogP5.66
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.43
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-phenylcyclobutane-1-carboxamide
CID 20774460
1-amino-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-4-phenylcyclohexane-1-carboxamide
CID 23574747
methane;1-[(1R)-1-[[(1S)-1-phenylcyclohex-3-en-1-yl]methoxy]ethyl]-3,5-bis(trifluoromethyl)benzene
CID 157114936
N-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-imine
CID 162579019
N-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide
CID 59997404
methyl 1-[(2-aminoacetyl)amino]-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carboxylate
CID 58238861
2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol
CID 58238890
acetamide;N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide;cyclobutylbenzene;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 157466213
2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-7-methyl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione
CID 20774493
2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione
CID 10128095
2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-8-one
CID 20774481
N-[[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(ethylamino)-3-phenylcyclobutyl]methyl]formamide
CID 142807982

Frequently Asked Questions

What is the IUPAC name of N-(aminomethylidene)-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutane-1-carboxamide?
The IUPAC name of N-(aminomethylidene)-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutane-1-carboxamide (CID 89058370) is N-(aminomethylidene)-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(aminomethylidene)-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutane-1-carboxamide?
The canonical SMILES for N-(aminomethylidene)-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutane-1-carboxamide is C[C@@H](OCC1(c2ccccc2)CC(C(=O)/N=C/N)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-(aminomethylidene)-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutane-1-carboxamide?
The InChIKey is WFKHFLIIKYUKRQ-HXJYWVFZSA-N. The full InChI is InChI=1S/C23H22F6N2O2/c1-14(15-7-18(22(24,25)26)9-19(8-15)23(27,28)29)33-12-21(17-5-3-2-4-6-17)10-16(11-21)20(32)31-13-30/h2-9,13-14,16H,10-12H2,1H3,(H2,30,31,32)/t14-,16?,21?/m1/s1.
What are the key properties of N-(aminomethylidene)-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutane-1-carboxamide?
N-(aminomethylidene)-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutane-1-carboxamide has a molecular weight of 472.43 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethylidene)-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutane-1-carboxamide is sourced from PubChem (CID 89058370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).