N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(2-methyl-1,3-dihydroimidazol-2-yl)methoxy]-3-nitrophenyl]piperidin-4-amine

C26H29F6N5O3 — CID 87924500

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(2-methyl-1,3-dihydroimidazol-2-yl)methoxy]-3-nitrophenyl]piperidin-4-amine
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCN(c2ccc(OCC3(C)NC=CN3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C26H29F6N5O3/c1-24(33-7-8-34-24)16-40-23-4-3-21(14-22(23)37(38)39)36-9-5-20(6-10-36)35(2)15-17-11-18(25(27,28)29)13-19(12-17)26(30,31)32/h3-4,7-8,11-14,20,33-34H,5-6,9-10,15-16H2,1-2H3
InChIKeyFDXLGBRHCNDSNI-UHFFFAOYSA-N
MW573.54 g/mol
LogP5.49
Rot. Bonds8

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(2-methyl-1,3-dihydroimidazol-2-yl)methoxy]-3-nitrophenyl]piperidin-4-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(2-methyl-1,3-dihydroimidazol-2-yl)methoxy]-3-nitrophenyl]piperidin-4-amine (PubChem CID 87924500) has the molecular formula C26H29F6N5O3 and a molecular weight of 573.54 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(2-methyl-1,3-dihydroimidazol-2-yl)methoxy]-3-nitrophenyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(2-methyl-1,3-dihydroimidazol-2-yl)methoxy]-3-nitrophenyl]piperidin-4-amine
PubChem CID87924500
Molecular FormulaC26H29F6N5O3
Molecular Weight573.54 g/mol
Exact Mass573.22
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(2-methyl-1,3-dihydroimidazol-2-yl)methoxy]-3-nitrophenyl]piperidin-4-amine
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCN(c2ccc(OCC3(C)NC=CN3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C26H29F6N5O3/c1-24(33-7-8-34-24)16-40-23-4-3-21(14-22(23)37(38)39)36-9-5-20(6-10-36)35(2)15-17-11-18(25(27,28)29)13-19(12-17)26(30,31)32/h3-4,7-8,11-14,20,33-34H,5-6,9-10,15-16H2,1-2H3
InChIKeyFDXLGBRHCNDSNI-UHFFFAOYSA-N
XLogP5.49
TPSA82.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.54
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(2-methyl-1,3-dihydroimidazol-2-yl)methoxy]-3-nitrophenyl]piperidin-4-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(2-methyl-1,3-dihydroimidazol-2-yl)methoxy]-3-nitrophenyl]piperidin-4-amine (CID 87924500) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(2-methyl-1,3-dihydroimidazol-2-yl)methoxy]-3-nitrophenyl]piperidin-4-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(2-methyl-1,3-dihydroimidazol-2-yl)methoxy]-3-nitrophenyl]piperidin-4-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(2-methyl-1,3-dihydroimidazol-2-yl)methoxy]-3-nitrophenyl]piperidin-4-amine is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCN(c2ccc(OCC3(C)NC=CN3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(2-methyl-1,3-dihydroimidazol-2-yl)methoxy]-3-nitrophenyl]piperidin-4-amine?
The InChIKey is FDXLGBRHCNDSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6N5O3/c1-24(33-7-8-34-24)16-40-23-4-3-21(14-22(23)37(38)39)36-9-5-20(6-10-36)35(2)15-17-11-18(25(27,28)29)13-19(12-17)26(30,31)32/h3-4,7-8,11-14,20,33-34H,5-6,9-10,15-16H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(2-methyl-1,3-dihydroimidazol-2-yl)methoxy]-3-nitrophenyl]piperidin-4-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(2-methyl-1,3-dihydroimidazol-2-yl)methoxy]-3-nitrophenyl]piperidin-4-amine has a molecular weight of 573.54 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(2-methyl-1,3-dihydroimidazol-2-yl)methoxy]-3-nitrophenyl]piperidin-4-amine is sourced from PubChem (CID 87924500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).