N-[(1-cyclohexyltetrazol-5-yl)-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]-4-nitroaniline

C25H28F2N6O4 — CID 156597692

IUPACN-[(1-cyclohexyltetrazol-5-yl)-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NC(c2ccc(OC(F)F)c(OCC3CC3)c2)c2nnnn2C2CCCCC2)cc1
InChIInChI=1S/C25H28F2N6O4/c26-25(27)37-21-13-8-17(14-22(21)36-15-16-6-7-16)23(28-18-9-11-20(12-10-18)33(34)35)24-29-30-31-32(24)19-4-2-1-3-5-19/h8-14,16,19,23,25,28H,1-7,15H2
InChIKeyHTUUCFZAFFIOOK-UHFFFAOYSA-N
MW514.53 g/mol
LogP5.68
Rot. Bonds11

About N-[(1-cyclohexyltetrazol-5-yl)-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]-4-nitroaniline

N-[(1-cyclohexyltetrazol-5-yl)-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]-4-nitroaniline (PubChem CID 156597692) has the molecular formula C25H28F2N6O4 and a molecular weight of 514.53 g/mol. Its IUPAC name is N-[(1-cyclohexyltetrazol-5-yl)-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[(1-cyclohexyltetrazol-5-yl)-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]-4-nitroaniline
PubChem CID156597692
Molecular FormulaC25H28F2N6O4
Molecular Weight514.53 g/mol
Exact Mass514.21
IUPAC NameN-[(1-cyclohexyltetrazol-5-yl)-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NC(c2ccc(OC(F)F)c(OCC3CC3)c2)c2nnnn2C2CCCCC2)cc1
InChIInChI=1S/C25H28F2N6O4/c26-25(27)37-21-13-8-17(14-22(21)36-15-16-6-7-16)23(28-18-9-11-20(12-10-18)33(34)35)24-29-30-31-32(24)19-4-2-1-3-5-19/h8-14,16,19,23,25,28H,1-7,15H2
InChIKeyHTUUCFZAFFIOOK-UHFFFAOYSA-N
XLogP5.68
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(1-cyclohexyltetrazol-5-yl)-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]-4-nitroaniline with MolForge

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Related Compounds

3-cyclohexyl-3-[[(1-cyclohexyltetrazol-5-yl)-(4-nitrophenyl)methyl]amino]propanoic acid
CID 23968394
N-[(1-cyclohexyltetrazol-5-yl)-(4-prop-2-ynoxyphenyl)methyl]aniline
CID 171368932
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46646680
N'-[cyano-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]oxamide
CID 54255513
1,2-bis(cyclobutylmethoxy)-4-nitrobenzene
CID 125465351
N-[(1-tert-butyltetrazol-5-yl)-(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline
CID 175854134
1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene
CID 10563340
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 51258543
1-[4-(cyclopropylmethoxy)-3-(difluoromethoxy)phenyl]ethanamine
CID 126963402
2-(cyclohexylmethoxy)-5-nitroaniline
CID 62508639
methyl 2-[[cyano-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]amino]-2-oxoacetate
CID 54502547
N'-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-4-nitrobenzohydrazide
CID 46663645

Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclohexyltetrazol-5-yl)-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]-4-nitroaniline?
The IUPAC name of N-[(1-cyclohexyltetrazol-5-yl)-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]-4-nitroaniline (CID 156597692) is N-[(1-cyclohexyltetrazol-5-yl)-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]-4-nitroaniline.
What is the SMILES notation for N-[(1-cyclohexyltetrazol-5-yl)-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]-4-nitroaniline?
The canonical SMILES for N-[(1-cyclohexyltetrazol-5-yl)-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]-4-nitroaniline is O=[N+]([O-])c1ccc(NC(c2ccc(OC(F)F)c(OCC3CC3)c2)c2nnnn2C2CCCCC2)cc1.
What is the InChIKey of N-[(1-cyclohexyltetrazol-5-yl)-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]-4-nitroaniline?
The InChIKey is HTUUCFZAFFIOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O4/c26-25(27)37-21-13-8-17(14-22(21)36-15-16-6-7-16)23(28-18-9-11-20(12-10-18)33(34)35)24-29-30-31-32(24)19-4-2-1-3-5-19/h8-14,16,19,23,25,28H,1-7,15H2.
What are the key properties of N-[(1-cyclohexyltetrazol-5-yl)-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]-4-nitroaniline?
N-[(1-cyclohexyltetrazol-5-yl)-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]-4-nitroaniline has a molecular weight of 514.53 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclohexyltetrazol-5-yl)-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]-4-nitroaniline is sourced from PubChem (CID 156597692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).