N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]butanamide

C18H17ClF3N3O2S — CID 136684204

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]butanamide
SMILESCCC(Sc1nc2c(c(=O)[nH]1)CCC2)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H17ClF3N3O2S/c1-2-14(28-17-24-12-5-3-4-10(12)15(26)25-17)16(27)23-13-8-9(18(20,21)22)6-7-11(13)19/h6-8,14H,2-5H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyDHDDVVAZJLFUPC-UHFFFAOYSA-N
MW431.87 g/mol
LogP4.44
Rot. Bonds5

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]butanamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]butanamide (PubChem CID 136684204) has the molecular formula C18H17ClF3N3O2S and a molecular weight of 431.87 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]butanamide
PubChem CID136684204
Molecular FormulaC18H17ClF3N3O2S
Molecular Weight431.87 g/mol
Exact Mass431.07
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]butanamide
SMILESCCC(Sc1nc2c(c(=O)[nH]1)CCC2)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H17ClF3N3O2S/c1-2-14(28-17-24-12-5-3-4-10(12)15(26)25-17)16(27)23-13-8-9(18(20,21)22)6-7-11(13)19/h6-8,14H,2-5H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyDHDDVVAZJLFUPC-UHFFFAOYSA-N
XLogP4.44
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 136685359
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136685408
N-(2,5-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136685411
N-(4-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136685361
(2S)-N-(2-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]butanamide
CID 136833783
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135996156
N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908302
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552331
(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 135552329
N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903118
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46300858
N-(2,5-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135595014

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]butanamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]butanamide (CID 136684204) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]butanamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]butanamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]butanamide is CCC(Sc1nc2c(c(=O)[nH]1)CCC2)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]butanamide?
The InChIKey is DHDDVVAZJLFUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O2S/c1-2-14(28-17-24-12-5-3-4-10(12)15(26)25-17)16(27)23-13-8-9(18(20,21)22)6-7-11(13)19/h6-8,14H,2-5H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]butanamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]butanamide has a molecular weight of 431.87 g/mol, XLogP of 4.44, 5 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-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 136684204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).