N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide

C16H13ClF3N3O2S — CID 7185232

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)[nH]c2c1CCC2)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H13ClF3N3O2S/c17-10-5-4-8(16(18,19)20)6-12(10)21-13(24)7-26-14-9-2-1-3-11(9)22-15(25)23-14/h4-6H,1-3,7H2,(H,21,24)(H,22,23,25)
InChIKeyVFTPIXDQSHOVPH-UHFFFAOYSA-N
MW403.81 g/mol
LogP3.66
Rot. Bonds4

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 7185232) has the molecular formula C16H13ClF3N3O2S and a molecular weight of 403.81 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide
PubChem CID7185232
Molecular FormulaC16H13ClF3N3O2S
Molecular Weight403.81 g/mol
Exact Mass403.04
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)[nH]c2c1CCC2)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H13ClF3N3O2S/c17-10-5-4-8(16(18,19)20)6-12(10)21-13(24)7-26-14-9-2-1-3-11(9)22-15(25)23-14/h4-6H,1-3,7H2,(H,21,24)(H,22,23,25)
InChIKeyVFTPIXDQSHOVPH-UHFFFAOYSA-N
XLogP3.66
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.81
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide (CID 7185232) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide is O=C(CSc1nc(=O)[nH]c2c1CCC2)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide?
The InChIKey is VFTPIXDQSHOVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O2S/c17-10-5-4-8(16(18,19)20)6-12(10)21-13(24)7-26-14-9-2-1-3-11(9)22-15(25)23-14/h4-6H,1-3,7H2,(H,21,24)(H,22,23,25).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 403.81 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 7185232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).