(2S)-2-(2-adamantylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide

C20H24ClF3N2O — CID 8646032

IUPAC(2S)-2-(2-adamantylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
SMILESC[C@H](NC1C2CC3CC(C2)CC1C3)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H24ClF3N2O/c1-10(25-18-13-5-11-4-12(7-13)8-14(18)6-11)19(27)26-17-9-15(20(22,23)24)2-3-16(17)21/h2-3,9-14,18,25H,4-8H2,1H3,(H,26,27)/t10-,11?,12?,13?,14?,18?/m0/s1
InChIKeyQBGJSBPFAXXVGT-SYSDIAMWSA-N
MW400.87 g/mol
LogP5.10
Rot. Bonds4

About (2S)-2-(2-adamantylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide

(2S)-2-(2-adamantylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide (PubChem CID 8646032) has the molecular formula C20H24ClF3N2O and a molecular weight of 400.87 g/mol. Its IUPAC name is (2S)-2-(2-adamantylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2-adamantylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
PubChem CID8646032
Molecular FormulaC20H24ClF3N2O
Molecular Weight400.87 g/mol
Exact Mass400.15
IUPAC Name(2S)-2-(2-adamantylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
SMILESC[C@H](NC1C2CC3CC(C2)CC1C3)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H24ClF3N2O/c1-10(25-18-13-5-11-4-12(7-13)8-14(18)6-11)19(27)26-17-9-15(20(22,23)24)2-3-16(17)21/h2-3,9-14,18,25H,4-8H2,1H3,(H,26,27)/t10-,11?,12?,13?,14?,18?/m0/s1
InChIKeyQBGJSBPFAXXVGT-SYSDIAMWSA-N
XLogP5.10
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.87
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
2-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 24690259
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2358382
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 124551745
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylsulfanylpropanamide
CID 7820937
4-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylbutanamide
CID 80542425
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 2198317
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1R,2S,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 124715880
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenoxypropanamide
CID 3259116
2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 4968943
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 7737005
2-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]butanamide
CID 65225734

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-adamantylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-(2-adamantylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide (CID 8646032) is (2S)-2-(2-adamantylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(2-adamantylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(2-adamantylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide is C[C@H](NC1C2CC3CC(C2)CC1C3)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of (2S)-2-(2-adamantylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide?
The InChIKey is QBGJSBPFAXXVGT-SYSDIAMWSA-N. The full InChI is InChI=1S/C20H24ClF3N2O/c1-10(25-18-13-5-11-4-12(7-13)8-14(18)6-11)19(27)26-17-9-15(20(22,23)24)2-3-16(17)21/h2-3,9-14,18,25H,4-8H2,1H3,(H,26,27)/t10-,11?,12?,13?,14?,18?/m0/s1.
What are the key properties of (2S)-2-(2-adamantylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide?
(2S)-2-(2-adamantylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide has a molecular weight of 400.87 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-adamantylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 8646032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).