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

C31H38F3N5 — CID 71233169

IUPACtrans-(1R,2R)-2-N-[4-[3-(dimethylamino)phenyl]-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
SMILESCN(C)c1cccc(-c2ccnc(N[C@@H]3CCCC[C@H]3N[C@H]3CCCN(c4ccc(C(F)(F)F)cc4)C3)c2)c1
InChIInChI=1S/C31H38F3N5/c1-38(2)27-9-5-7-22(19-27)23-16-17-35-30(20-23)37-29-11-4-3-10-28(29)36-25-8-6-18-39(21-25)26-14-12-24(13-15-26)31(32,33)34/h5,7,9,12-17,19-20,25,28-29,36H,3-4,6,8,10-11,18,21H2,1-2H3,(H,35,37)/t25-,28+,29+/m0/s1
InChIKeySIFLAQDVXLAHIB-RFYMFKDESA-N
MW537.67 g/mol
LogP6.82
Rot. Bonds7

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

trans-(1R,2R)-2-N-[4-[3-(dimethylamino)phenyl]-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine (PubChem CID 71233169) has the molecular formula C31H38F3N5 and a molecular weight of 537.67 g/mol. Its IUPAC name is trans-(1R,2R)-2-N-[4-[3-(dimethylamino)phenyl]-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-2-N-[4-[3-(dimethylamino)phenyl]-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
PubChem CID71233169
Molecular FormulaC31H38F3N5
Molecular Weight537.67 g/mol
Exact Mass537.31
IUPAC Nametrans-(1R,2R)-2-N-[4-[3-(dimethylamino)phenyl]-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
SMILESCN(C)c1cccc(-c2ccnc(N[C@@H]3CCCC[C@H]3N[C@H]3CCCN(c4ccc(C(F)(F)F)cc4)C3)c2)c1
InChIInChI=1S/C31H38F3N5/c1-38(2)27-9-5-7-22(19-27)23-16-17-35-30(20-23)37-29-11-4-3-10-28(29)36-25-8-6-18-39(21-25)26-14-12-24(13-15-26)31(32,33)34/h5,7,9,12-17,19-20,25,28-29,36H,3-4,6,8,10-11,18,21H2,1-2H3,(H,35,37)/t25-,28+,29+/m0/s1
InChIKeySIFLAQDVXLAHIB-RFYMFKDESA-N
XLogP6.82
TPSA43.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.67
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2R)-2-N-[4-[3-(dimethylamino)phenyl]-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-N-[4-[3-(dimethylamino)phenyl]-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-2-N-[4-[3-(dimethylamino)phenyl]-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine (CID 71233169) is trans-(1R,2R)-2-N-[4-[3-(dimethylamino)phenyl]-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-2-N-[4-[3-(dimethylamino)phenyl]-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-2-N-[4-[3-(dimethylamino)phenyl]-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine is CN(C)c1cccc(-c2ccnc(N[C@@H]3CCCC[C@H]3N[C@H]3CCCN(c4ccc(C(F)(F)F)cc4)C3)c2)c1.
What is the InChIKey of trans-(1R,2R)-2-N-[4-[3-(dimethylamino)phenyl]-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
The InChIKey is SIFLAQDVXLAHIB-RFYMFKDESA-N. The full InChI is InChI=1S/C31H38F3N5/c1-38(2)27-9-5-7-22(19-27)23-16-17-35-30(20-23)37-29-11-4-3-10-28(29)36-25-8-6-18-39(21-25)26-14-12-24(13-15-26)31(32,33)34/h5,7,9,12-17,19-20,25,28-29,36H,3-4,6,8,10-11,18,21H2,1-2H3,(H,35,37)/t25-,28+,29+/m0/s1.
What are the key properties of trans-(1R,2R)-2-N-[4-[3-(dimethylamino)phenyl]-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
trans-(1R,2R)-2-N-[4-[3-(dimethylamino)phenyl]-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine has a molecular weight of 537.67 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-N-[4-[3-(dimethylamino)phenyl]-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine is sourced from PubChem (CID 71233169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).