(2S)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(1-piperidin-4-ylpiperidin-2-yl)propan-1-one

C20H28ClF3N4O — CID 142773339

IUPAC(2S)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(1-piperidin-4-ylpiperidin-2-yl)propan-1-one
SMILESNc1c(Cl)cc(C[C@H](N)C(=O)C2CCCCN2C2CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C20H28ClF3N4O/c21-15-10-12(9-14(18(15)26)20(22,23)24)11-16(25)19(29)17-3-1-2-8-28(17)13-4-6-27-7-5-13/h9-10,13,16-17,27H,1-8,11,25-26H2/t16-,17?/m0/s1
InChIKeyDBFBFKNJOPZYRQ-BHWOMJMDSA-N
MW432.92 g/mol
LogP2.99
Rot. Bonds5

About (2S)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(1-piperidin-4-ylpiperidin-2-yl)propan-1-one

(2S)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(1-piperidin-4-ylpiperidin-2-yl)propan-1-one (PubChem CID 142773339) has the molecular formula C20H28ClF3N4O and a molecular weight of 432.92 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(1-piperidin-4-ylpiperidin-2-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(1-piperidin-4-ylpiperidin-2-yl)propan-1-one
PubChem CID142773339
Molecular FormulaC20H28ClF3N4O
Molecular Weight432.92 g/mol
Exact Mass432.19
IUPAC Name(2S)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(1-piperidin-4-ylpiperidin-2-yl)propan-1-one
SMILESNc1c(Cl)cc(C[C@H](N)C(=O)C2CCCCN2C2CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C20H28ClF3N4O/c21-15-10-12(9-14(18(15)26)20(22,23)24)11-16(25)19(29)17-3-1-2-8-28(17)13-4-6-27-7-5-13/h9-10,13,16-17,27H,1-8,11,25-26H2/t16-,17?/m0/s1
InChIKeyDBFBFKNJOPZYRQ-BHWOMJMDSA-N
XLogP2.99
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.92
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(1-piperidin-4-ylpiperidin-2-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(1-piperidin-4-ylpiperidin-2-yl)propan-1-one (CID 142773339) is (2S)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(1-piperidin-4-ylpiperidin-2-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(1-piperidin-4-ylpiperidin-2-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(1-piperidin-4-ylpiperidin-2-yl)propan-1-one is Nc1c(Cl)cc(C[C@H](N)C(=O)C2CCCCN2C2CCNCC2)cc1C(F)(F)F.
What is the InChIKey of (2S)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(1-piperidin-4-ylpiperidin-2-yl)propan-1-one?
The InChIKey is DBFBFKNJOPZYRQ-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H28ClF3N4O/c21-15-10-12(9-14(18(15)26)20(22,23)24)11-16(25)19(29)17-3-1-2-8-28(17)13-4-6-27-7-5-13/h9-10,13,16-17,27H,1-8,11,25-26H2/t16-,17?/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(1-piperidin-4-ylpiperidin-2-yl)propan-1-one?
(2S)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(1-piperidin-4-ylpiperidin-2-yl)propan-1-one has a molecular weight of 432.92 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-(1-piperidin-4-ylpiperidin-2-yl)propan-1-one is sourced from PubChem (CID 142773339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).