trans-(1R,2R)-2-N-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine

C32H38F3N5 — CID 71233450

IUPACtrans-(1R,2R)-2-N-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
SMILESFC(F)(F)c1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3Nc3cc(-c4ccc5c(c4)CNCC5)ccn3)C2)cc1
InChIInChI=1S/C32H38F3N5/c33-32(34,35)26-9-11-28(12-10-26)40-17-3-4-27(21-40)38-29-5-1-2-6-30(29)39-31-19-24(14-16-37-31)23-8-7-22-13-15-36-20-25(22)18-23/h7-12,14,16,18-19,27,29-30,36,38H,1-6,13,15,17,20-21H2,(H,37,39)/t27-,29+,30+/m0/s1
InChIKeyGYUOKMQHSYQDAE-GNSPLJBXSA-N
MW549.69 g/mol
LogP6.39
Rot. Bonds6

About trans-(1R,2R)-2-N-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine

trans-(1R,2R)-2-N-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine (PubChem CID 71233450) has the molecular formula C32H38F3N5 and a molecular weight of 549.69 g/mol. Its IUPAC name is trans-(1R,2R)-2-N-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-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-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
PubChem CID71233450
Molecular FormulaC32H38F3N5
Molecular Weight549.69 g/mol
Exact Mass549.31
IUPAC Nametrans-(1R,2R)-2-N-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
SMILESFC(F)(F)c1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3Nc3cc(-c4ccc5c(c4)CNCC5)ccn3)C2)cc1
InChIInChI=1S/C32H38F3N5/c33-32(34,35)26-9-11-28(12-10-26)40-17-3-4-27(21-40)38-29-5-1-2-6-30(29)39-31-19-24(14-16-37-31)23-8-7-22-13-15-36-20-25(22)18-23/h7-12,14,16,18-19,27,29-30,36,38H,1-6,13,15,17,20-21H2,(H,37,39)/t27-,29+,30+/m0/s1
InChIKeyGYUOKMQHSYQDAE-GNSPLJBXSA-N
XLogP6.39
TPSA52.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.69
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2R)-2-N-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-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-(1,2,3,4-tetrahydroisoquinolin-7-yl)-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-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine (CID 71233450) is trans-(1R,2R)-2-N-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-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-(1,2,3,4-tetrahydroisoquinolin-7-yl)-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-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine is FC(F)(F)c1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3Nc3cc(-c4ccc5c(c4)CNCC5)ccn3)C2)cc1.
What is the InChIKey of trans-(1R,2R)-2-N-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
The InChIKey is GYUOKMQHSYQDAE-GNSPLJBXSA-N. The full InChI is InChI=1S/C32H38F3N5/c33-32(34,35)26-9-11-28(12-10-26)40-17-3-4-27(21-40)38-29-5-1-2-6-30(29)39-31-19-24(14-16-37-31)23-8-7-22-13-15-36-20-25(22)18-23/h7-12,14,16,18-19,27,29-30,36,38H,1-6,13,15,17,20-21H2,(H,37,39)/t27-,29+,30+/m0/s1.
What are the key properties of trans-(1R,2R)-2-N-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
trans-(1R,2R)-2-N-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine has a molecular weight of 549.69 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-N-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine is sourced from PubChem (CID 71233450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).