(2S)-2,6-diamino-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]hexanamide

C29H27F6N5O — CID 56663473

IUPAC(2S)-2,6-diamino-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]hexanamide
SMILESNCCCC[C@H](N)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C29H27F6N5O/c30-28(31,32)21-10-8-19(9-11-21)18-4-6-20(7-5-18)25-17-26(29(33,34)35)39-40(25)23-14-12-22(13-15-23)38-27(41)24(37)3-1-2-16-36/h4-15,17,24H,1-3,16,36-37H2,(H,38,41)/t24-/m0/s1
InChIKeyOYCHJCLVGXOSOL-DEOSSOPVSA-N
MW575.56 g/mol
LogP6.64
Rot. Bonds9

About (2S)-2,6-diamino-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]hexanamide

(2S)-2,6-diamino-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]hexanamide (PubChem CID 56663473) has the molecular formula C29H27F6N5O and a molecular weight of 575.56 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]hexanamide
PubChem CID56663473
Molecular FormulaC29H27F6N5O
Molecular Weight575.56 g/mol
Exact Mass575.21
IUPAC Name(2S)-2,6-diamino-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]hexanamide
SMILESNCCCC[C@H](N)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C29H27F6N5O/c30-28(31,32)21-10-8-19(9-11-21)18-4-6-20(7-5-18)25-17-26(29(33,34)35)39-40(25)23-14-12-22(13-15-23)38-27(41)24(37)3-1-2-16-36/h4-15,17,24H,1-3,16,36-37H2,(H,38,41)/t24-/m0/s1
InChIKeyOYCHJCLVGXOSOL-DEOSSOPVSA-N
XLogP6.64
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.56
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]hexanamide (CID 56663473) is (2S)-2,6-diamino-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]hexanamide is NCCCC[C@H](N)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of (2S)-2,6-diamino-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]hexanamide?
The InChIKey is OYCHJCLVGXOSOL-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H27F6N5O/c30-28(31,32)21-10-8-19(9-11-21)18-4-6-20(7-5-18)25-17-26(29(33,34)35)39-40(25)23-14-12-22(13-15-23)38-27(41)24(37)3-1-2-16-36/h4-15,17,24H,1-3,16,36-37H2,(H,38,41)/t24-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]hexanamide?
(2S)-2,6-diamino-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]hexanamide has a molecular weight of 575.56 g/mol, XLogP of 6.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]hexanamide is sourced from PubChem (CID 56663473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).