2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]cyclohexane-1,2-diamine

C31H32F6N6O2 — CID 140611894

IUPAC2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
SMILESFC(F)(F)Oc1ccc(-c2cnc(NC3CCCCC3N[C@H]3CCCN(c4ccc(-n5ccc(C(F)(F)F)n5)cc4)C3)o2)cc1
InChIInChI=1S/C31H32F6N6O2/c32-30(33,34)28-15-17-43(41-28)23-11-9-22(10-12-23)42-16-3-4-21(19-42)39-25-5-1-2-6-26(25)40-29-38-18-27(44-29)20-7-13-24(14-8-20)45-31(35,36)37/h7-15,17-18,21,25-26,39H,1-6,16,19H2,(H,38,40)/t21-,25?,26?/m0/s1
InChIKeySPIIQEZVFXCSRB-PMWKKSSLSA-N
MW634.63 g/mol
LogP7.43
Rot. Bonds8

About 2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]cyclohexane-1,2-diamine

2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]cyclohexane-1,2-diamine (PubChem CID 140611894) has the molecular formula C31H32F6N6O2 and a molecular weight of 634.63 g/mol. Its IUPAC name is 2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Name2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
PubChem CID140611894
Molecular FormulaC31H32F6N6O2
Molecular Weight634.63 g/mol
Exact Mass634.25
IUPAC Name2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
SMILESFC(F)(F)Oc1ccc(-c2cnc(NC3CCCCC3N[C@H]3CCCN(c4ccc(-n5ccc(C(F)(F)F)n5)cc4)C3)o2)cc1
InChIInChI=1S/C31H32F6N6O2/c32-30(33,34)28-15-17-43(41-28)23-11-9-22(10-12-23)42-16-3-4-21(19-42)39-25-5-1-2-6-26(25)40-29-38-18-27(44-29)20-7-13-24(14-8-20)45-31(35,36)37/h7-15,17-18,21,25-26,39H,1-6,16,19H2,(H,38,40)/t21-,25?,26?/m0/s1
InChIKeySPIIQEZVFXCSRB-PMWKKSSLSA-N
XLogP7.43
TPSA80.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.63
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]cyclohexane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
The IUPAC name of 2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]cyclohexane-1,2-diamine (CID 140611894) is 2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]cyclohexane-1,2-diamine.
What is the SMILES notation for 2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
The canonical SMILES for 2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]cyclohexane-1,2-diamine is FC(F)(F)Oc1ccc(-c2cnc(NC3CCCCC3N[C@H]3CCCN(c4ccc(-n5ccc(C(F)(F)F)n5)cc4)C3)o2)cc1.
What is the InChIKey of 2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
The InChIKey is SPIIQEZVFXCSRB-PMWKKSSLSA-N. The full InChI is InChI=1S/C31H32F6N6O2/c32-30(33,34)28-15-17-43(41-28)23-11-9-22(10-12-23)42-16-3-4-21(19-42)39-25-5-1-2-6-26(25)40-29-38-18-27(44-29)20-7-13-24(14-8-20)45-31(35,36)37/h7-15,17-18,21,25-26,39H,1-6,16,19H2,(H,38,40)/t21-,25?,26?/m0/s1.
What are the key properties of 2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]cyclohexane-1,2-diamine has a molecular weight of 634.63 g/mol, XLogP of 7.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]cyclohexane-1,2-diamine is sourced from PubChem (CID 140611894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).