trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclohexane-1,2-diamine

C29H32F3N5O3 — CID 71227156

IUPACtrans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclohexane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3Nc3cc(-c4ccc(OC(F)(F)F)cc4)ccn3)C2)cc1
InChIInChI=1S/C29H32F3N5O3/c30-29(31,32)40-25-13-7-20(8-14-25)21-15-16-33-28(18-21)35-27-6-2-1-5-26(27)34-22-4-3-17-36(19-22)23-9-11-24(12-10-23)37(38)39/h7-16,18,22,26-27,34H,1-6,17,19H2,(H,33,35)/t22-,26+,27+/m0/s1
InChIKeyPKUASVFLJIOXGZ-ZDJNHPEVSA-N
MW555.60 g/mol
LogP6.54
Rot. Bonds8

About trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclohexane-1,2-diamine

trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclohexane-1,2-diamine (PubChem CID 71227156) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclohexane-1,2-diamine
PubChem CID71227156
Molecular FormulaC29H32F3N5O3
Molecular Weight555.60 g/mol
Exact Mass555.25
IUPAC Nametrans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclohexane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3Nc3cc(-c4ccc(OC(F)(F)F)cc4)ccn3)C2)cc1
InChIInChI=1S/C29H32F3N5O3/c30-29(31,32)40-25-13-7-20(8-14-25)21-15-16-33-28(18-21)35-27-6-2-1-5-26(27)34-22-4-3-17-36(19-22)23-9-11-24(12-10-23)37(38)39/h7-16,18,22,26-27,34H,1-6,17,19H2,(H,33,35)/t22-,26+,27+/m0/s1
InChIKeyPKUASVFLJIOXGZ-ZDJNHPEVSA-N
XLogP6.54
TPSA92.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclohexane-1,2-diamine (CID 71227156) is trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclohexane-1,2-diamine is O=[N+]([O-])c1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3Nc3cc(-c4ccc(OC(F)(F)F)cc4)ccn3)C2)cc1.
What is the InChIKey of trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclohexane-1,2-diamine?
The InChIKey is PKUASVFLJIOXGZ-ZDJNHPEVSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c30-29(31,32)40-25-13-7-20(8-14-25)21-15-16-33-28(18-21)35-27-6-2-1-5-26(27)34-22-4-3-17-36(19-22)23-9-11-24(12-10-23)37(38)39/h7-16,18,22,26-27,34H,1-6,17,19H2,(H,33,35)/t22-,26+,27+/m0/s1.
What are the key properties of trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclohexane-1,2-diamine?
trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclohexane-1,2-diamine has a molecular weight of 555.60 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 71227156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).