(2S,4R)-2-amino-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-4-(1H-pyrazol-5-yl)butan-1-ol

C14H15ClF3N3OS — CID 150530429

IUPAC(2S,4R)-2-amino-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-4-(1H-pyrazol-5-yl)butan-1-ol
SMILESN[C@H](CO)C[C@@H](Sc1cc(C(F)(F)F)ccc1Cl)c1ccn[nH]1
InChIInChI=1S/C14H15ClF3N3OS/c15-10-2-1-8(14(16,17)18)5-12(10)23-13(6-9(19)7-22)11-3-4-20-21-11/h1-5,9,13,22H,6-7,19H2,(H,20,21)/t9-,13+/m0/s1
InChIKeyIDSKAIMJQCQEQZ-TVQRCGJNSA-N
MW365.81 g/mol
LogP3.62
Rot. Bonds6

About (2S,4R)-2-amino-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-4-(1H-pyrazol-5-yl)butan-1-ol

(2S,4R)-2-amino-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-4-(1H-pyrazol-5-yl)butan-1-ol (PubChem CID 150530429) has the molecular formula C14H15ClF3N3OS and a molecular weight of 365.81 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-4-(1H-pyrazol-5-yl)butan-1-ol.

Molecular Properties

Compound Name(2S,4R)-2-amino-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-4-(1H-pyrazol-5-yl)butan-1-ol
PubChem CID150530429
Molecular FormulaC14H15ClF3N3OS
Molecular Weight365.81 g/mol
Exact Mass365.06
IUPAC Name(2S,4R)-2-amino-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-4-(1H-pyrazol-5-yl)butan-1-ol
SMILESN[C@H](CO)C[C@@H](Sc1cc(C(F)(F)F)ccc1Cl)c1ccn[nH]1
InChIInChI=1S/C14H15ClF3N3OS/c15-10-2-1-8(14(16,17)18)5-12(10)23-13(6-9(19)7-22)11-3-4-20-21-11/h1-5,9,13,22H,6-7,19H2,(H,20,21)/t9-,13+/m0/s1
InChIKeyIDSKAIMJQCQEQZ-TVQRCGJNSA-N
XLogP3.62
TPSA74.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.81
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole
CID 129168780
2-amino-2-[5-(trifluoromethyl)-2H-indazol-3-yl]ethanol
CID 84704974
2-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-ol
CID 117349702
(1S,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-ol
CID 171237488
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine
CID 171313176
4-[2-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazol-5-yl]butan-1-ol
CID 154167525
5-[(Z)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole
CID 50942903
1-[2-amino-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,3-thiazol-5-yl]butan-1-ol
CID 140558293
5-[2,4-bis(trifluoromethyl)phenyl]-1H-pyrazole
CID 141155968
(2S,3S)-4-amino-3-(3,4-dichlorophenyl)-2,3-dimethylbutan-1-ol
CID 66792507
N-[2-chloro-5-(trifluoromethyl)phenyl]sulfanylmethanamine;cyclohexylmethanamine
CID 142230865
(1R,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-ol
CID 171237640

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-amino-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-4-(1H-pyrazol-5-yl)butan-1-ol?
The IUPAC name of (2S,4R)-2-amino-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-4-(1H-pyrazol-5-yl)butan-1-ol (CID 150530429) is (2S,4R)-2-amino-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-4-(1H-pyrazol-5-yl)butan-1-ol.
What is the SMILES notation for (2S,4R)-2-amino-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-4-(1H-pyrazol-5-yl)butan-1-ol?
The canonical SMILES for (2S,4R)-2-amino-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-4-(1H-pyrazol-5-yl)butan-1-ol is N[C@H](CO)C[C@@H](Sc1cc(C(F)(F)F)ccc1Cl)c1ccn[nH]1.
What is the InChIKey of (2S,4R)-2-amino-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-4-(1H-pyrazol-5-yl)butan-1-ol?
The InChIKey is IDSKAIMJQCQEQZ-TVQRCGJNSA-N. The full InChI is InChI=1S/C14H15ClF3N3OS/c15-10-2-1-8(14(16,17)18)5-12(10)23-13(6-9(19)7-22)11-3-4-20-21-11/h1-5,9,13,22H,6-7,19H2,(H,20,21)/t9-,13+/m0/s1.
What are the key properties of (2S,4R)-2-amino-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-4-(1H-pyrazol-5-yl)butan-1-ol?
(2S,4R)-2-amino-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-4-(1H-pyrazol-5-yl)butan-1-ol has a molecular weight of 365.81 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-amino-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-4-(1H-pyrazol-5-yl)butan-1-ol is sourced from PubChem (CID 150530429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).