(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-phenylacetamide

C19H15ClF3N5OS — CID 41082155

IUPAC(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-phenylacetamide
SMILESNc1cc(N)nc(S[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)n1
InChIInChI=1S/C19H15ClF3N5OS/c20-12-7-6-11(19(21,22)23)8-13(12)26-17(29)16(10-4-2-1-3-5-10)30-18-27-14(24)9-15(25)28-18/h1-9,16H,(H,26,29)(H4,24,25,27,28)/t16-/m1/s1
InChIKeyZYCSAQULDPKKBX-MRXNPFEDSA-N
MW453.88 g/mol
LogP4.79
Rot. Bonds5

About (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-phenylacetamide

(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-phenylacetamide (PubChem CID 41082155) has the molecular formula C19H15ClF3N5OS and a molecular weight of 453.88 g/mol. Its IUPAC name is (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-phenylacetamide
PubChem CID41082155
Molecular FormulaC19H15ClF3N5OS
Molecular Weight453.88 g/mol
Exact Mass453.06
IUPAC Name(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-phenylacetamide
SMILESNc1cc(N)nc(S[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)n1
InChIInChI=1S/C19H15ClF3N5OS/c20-12-7-6-11(19(21,22)23)8-13(12)26-17(29)16(10-4-2-1-3-5-10)30-18-27-14(24)9-15(25)28-18/h1-9,16H,(H,26,29)(H4,24,25,27,28)/t16-/m1/s1
InChIKeyZYCSAQULDPKKBX-MRXNPFEDSA-N
XLogP4.79
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-phenylacetamide
CID 6415315
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 16541692
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 2380450
2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 4117637
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 41095349
2-[[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895786
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylsulfanylpropanamide
CID 7820937
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 18902614
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8010932
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 4220697
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea
CID 17087713
(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 135552329

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-phenylacetamide?
The IUPAC name of (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-phenylacetamide (CID 41082155) is (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-phenylacetamide.
What is the SMILES notation for (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-phenylacetamide?
The canonical SMILES for (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-phenylacetamide is Nc1cc(N)nc(S[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)n1.
What is the InChIKey of (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-phenylacetamide?
The InChIKey is ZYCSAQULDPKKBX-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H15ClF3N5OS/c20-12-7-6-11(19(21,22)23)8-13(12)26-17(29)16(10-4-2-1-3-5-10)30-18-27-14(24)9-15(25)28-18/h1-9,16H,(H,26,29)(H4,24,25,27,28)/t16-/m1/s1.
What are the key properties of (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-phenylacetamide?
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-phenylacetamide has a molecular weight of 453.88 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-phenylacetamide is sourced from PubChem (CID 41082155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).