1-N'-[4-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]phenyl]-1-N-[(4-fluorophenyl)methyl]-2-nitroethene-1,1-diamine

C30H25F5N4O4 — CID 139885415

IUPAC1-N'-[4-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]phenyl]-1-N-[(4-fluorophenyl)methyl]-2-nitroethene-1,1-diamine
SMILESO=[N+]([O-])C=C(NCc1ccc(F)cc1)Nc1ccc([C@@H](Cc2ccncc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C30H25F5N4O4/c31-23-6-1-20(2-7-23)17-37-28(18-39(40)41)38-24-8-3-21(4-9-24)25(15-19-11-13-36-14-12-19)22-5-10-26(42-29(32)33)27(16-22)43-30(34)35/h1-14,16,18,25,29-30,37-38H,15,17H2/t25-/m1/s1
InChIKeyPNANQWPIYNLBRP-RUZDIDTESA-N
MW600.54 g/mol
LogP7.08
Rot. Bonds14

About 1-N'-[4-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]phenyl]-1-N-[(4-fluorophenyl)methyl]-2-nitroethene-1,1-diamine

1-N'-[4-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]phenyl]-1-N-[(4-fluorophenyl)methyl]-2-nitroethene-1,1-diamine (PubChem CID 139885415) has the molecular formula C30H25F5N4O4 and a molecular weight of 600.54 g/mol. Its IUPAC name is 1-N'-[4-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]phenyl]-1-N-[(4-fluorophenyl)methyl]-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[4-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]phenyl]-1-N-[(4-fluorophenyl)methyl]-2-nitroethene-1,1-diamine
PubChem CID139885415
Molecular FormulaC30H25F5N4O4
Molecular Weight600.54 g/mol
Exact Mass600.18
IUPAC Name1-N'-[4-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]phenyl]-1-N-[(4-fluorophenyl)methyl]-2-nitroethene-1,1-diamine
SMILESO=[N+]([O-])C=C(NCc1ccc(F)cc1)Nc1ccc([C@@H](Cc2ccncc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C30H25F5N4O4/c31-23-6-1-20(2-7-23)17-37-28(18-39(40)41)38-24-8-3-21(4-9-24)25(15-19-11-13-36-14-12-19)22-5-10-26(42-29(32)33)27(16-22)43-30(34)35/h1-14,16,18,25,29-30,37-38H,15,17H2/t25-/m1/s1
InChIKeyPNANQWPIYNLBRP-RUZDIDTESA-N
XLogP7.08
TPSA98.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.54
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-[(4-fluorophenyl)methyl]urea
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N'-[3-(difluoromethoxy)-4-methoxyphenyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 86995659
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-N-[(1R)-1-phenylethyl]pyridin-2-amine
CID 70223317
methyl 4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]benzoate
CID 10874102
4-[2-[3,4-bis(difluoromethoxy)phenyl]-2-phenylethyl]-2-methylpyridine
CID 59810060
(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 2323673
3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline
CID 28622662
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)acetamide
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2-[2-[4-[[(E)-1-(3-fluoroanilino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol
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1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea
CID 2449597
2-bromo-5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]pyridine
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Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]phenyl]-1-N-[(4-fluorophenyl)methyl]-2-nitroethene-1,1-diamine?
The IUPAC name of 1-N'-[4-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]phenyl]-1-N-[(4-fluorophenyl)methyl]-2-nitroethene-1,1-diamine (CID 139885415) is 1-N'-[4-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]phenyl]-1-N-[(4-fluorophenyl)methyl]-2-nitroethene-1,1-diamine.
What is the SMILES notation for 1-N'-[4-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]phenyl]-1-N-[(4-fluorophenyl)methyl]-2-nitroethene-1,1-diamine?
The canonical SMILES for 1-N'-[4-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]phenyl]-1-N-[(4-fluorophenyl)methyl]-2-nitroethene-1,1-diamine is O=[N+]([O-])C=C(NCc1ccc(F)cc1)Nc1ccc([C@@H](Cc2ccncc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1.
What is the InChIKey of 1-N'-[4-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]phenyl]-1-N-[(4-fluorophenyl)methyl]-2-nitroethene-1,1-diamine?
The InChIKey is PNANQWPIYNLBRP-RUZDIDTESA-N. The full InChI is InChI=1S/C30H25F5N4O4/c31-23-6-1-20(2-7-23)17-37-28(18-39(40)41)38-24-8-3-21(4-9-24)25(15-19-11-13-36-14-12-19)22-5-10-26(42-29(32)33)27(16-22)43-30(34)35/h1-14,16,18,25,29-30,37-38H,15,17H2/t25-/m1/s1.
What are the key properties of 1-N'-[4-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]phenyl]-1-N-[(4-fluorophenyl)methyl]-2-nitroethene-1,1-diamine?
1-N'-[4-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]phenyl]-1-N-[(4-fluorophenyl)methyl]-2-nitroethene-1,1-diamine has a molecular weight of 600.54 g/mol, XLogP of 7.08, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]phenyl]-1-N-[(4-fluorophenyl)methyl]-2-nitroethene-1,1-diamine is sourced from PubChem (CID 139885415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).