(2S)-2-amino-2-[3-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol

C25H29F4N3O2 — CID 68708670

IUPAC(2S)-2-amino-2-[3-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol
SMILESC[C@@](N)(CO)c1cc(-c2ccc(OCCCCCCc3ccccc3F)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C25H29F4N3O2/c1-24(30,16-33)23-15-21(31-32-23)18-11-12-22(19(14-18)25(27,28)29)34-13-7-3-2-4-8-17-9-5-6-10-20(17)26/h5-6,9-12,14-15,33H,2-4,7-8,13,16,30H2,1H3,(H,31,32)/t24-/m1/s1
InChIKeyFRKGYMPRBTXJSU-XMMPIXPASA-N
MW479.52 g/mol
LogP5.58
Rot. Bonds11

About (2S)-2-amino-2-[3-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol

(2S)-2-amino-2-[3-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol (PubChem CID 68708670) has the molecular formula C25H29F4N3O2 and a molecular weight of 479.52 g/mol. Its IUPAC name is (2S)-2-amino-2-[3-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-2-[3-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol
PubChem CID68708670
Molecular FormulaC25H29F4N3O2
Molecular Weight479.52 g/mol
Exact Mass479.22
IUPAC Name(2S)-2-amino-2-[3-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol
SMILESC[C@@](N)(CO)c1cc(-c2ccc(OCCCCCCc3ccccc3F)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C25H29F4N3O2/c1-24(30,16-33)23-15-21(31-32-23)18-11-12-22(19(14-18)25(27,28)29)34-13-7-3-2-4-8-17-9-5-6-10-20(17)26/h5-6,9-12,14-15,33H,2-4,7-8,13,16,30H2,1H3,(H,31,32)/t24-/m1/s1
InChIKeyFRKGYMPRBTXJSU-XMMPIXPASA-N
XLogP5.58
TPSA84.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-2-[5-[4-[4-(2-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384333
[(2S)-2-amino-2-[5-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
CID 59384307
(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[5-(2,4,5-trifluorophenyl)pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384315
2-amino-2-[5-[4-[5-(2,6-difluorophenoxy)pentoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 68539714
(2S)-2-amino-2-[5-[4-(4-phenylbutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384290
(2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384316
2-amino-2-[5-[4-[4-(2,4-difluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 68539111
2-[5-[3-(trifluoromethyl)-4-[5-[2-(trifluoromethyl)phenoxy]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol
CID 143621975
(2S)-2-amino-2-[5-[4-[4-(3-fluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 24861148
(2S)-2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 24861035
4-[5-[4-[5-[(2S)-2-amino-1-hydroxypropan-2-yl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]pentoxy]benzonitrile
CID 24861264
(2S)-2-amino-2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 24860850

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[3-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol?
The IUPAC name of (2S)-2-amino-2-[3-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol (CID 68708670) is (2S)-2-amino-2-[3-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-amino-2-[3-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol?
The canonical SMILES for (2S)-2-amino-2-[3-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol is C[C@@](N)(CO)c1cc(-c2ccc(OCCCCCCc3ccccc3F)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of (2S)-2-amino-2-[3-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol?
The InChIKey is FRKGYMPRBTXJSU-XMMPIXPASA-N. The full InChI is InChI=1S/C25H29F4N3O2/c1-24(30,16-33)23-15-21(31-32-23)18-11-12-22(19(14-18)25(27,28)29)34-13-7-3-2-4-8-17-9-5-6-10-20(17)26/h5-6,9-12,14-15,33H,2-4,7-8,13,16,30H2,1H3,(H,31,32)/t24-/m1/s1.
What are the key properties of (2S)-2-amino-2-[3-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol?
(2S)-2-amino-2-[3-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol has a molecular weight of 479.52 g/mol, XLogP of 5.58, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[3-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol is sourced from PubChem (CID 68708670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).