6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-N-ethoxypyrimidine-4-carboxamide

C21H17ClF3N5O3S — CID 25164936

IUPAC6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-N-ethoxypyrimidine-4-carboxamide
SMILESCCONC(=O)c1cc(Sc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ncn1
InChIInChI=1S/C21H17ClF3N5O3S/c1-2-33-30-19(31)17-10-18(27-11-26-17)34-14-6-3-12(4-7-14)28-20(32)29-13-5-8-16(22)15(9-13)21(23,24)25/h3-11H,2H2,1H3,(H,30,31)(H2,28,29,32)
InChIKeyYVQQPBFLSSOXOU-UHFFFAOYSA-N
MW511.91 g/mol
LogP5.63
Rot. Bonds7

About 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-N-ethoxypyrimidine-4-carboxamide

6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-N-ethoxypyrimidine-4-carboxamide (PubChem CID 25164936) has the molecular formula C21H17ClF3N5O3S and a molecular weight of 511.91 g/mol. Its IUPAC name is 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-N-ethoxypyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-N-ethoxypyrimidine-4-carboxamide
PubChem CID25164936
Molecular FormulaC21H17ClF3N5O3S
Molecular Weight511.91 g/mol
Exact Mass511.07
IUPAC Name6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-N-ethoxypyrimidine-4-carboxamide
SMILESCCONC(=O)c1cc(Sc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ncn1
InChIInChI=1S/C21H17ClF3N5O3S/c1-2-33-30-19(31)17-10-18(27-11-26-17)34-14-6-3-12(4-7-14)28-20(32)29-13-5-8-16(22)15(9-13)21(23,24)25/h3-11H,2H2,1H3,(H,30,31)(H2,28,29,32)
InChIKeyYVQQPBFLSSOXOU-UHFFFAOYSA-N
XLogP5.63
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.91
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyridine-2-carboxamide
CID 25165137
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxy-1,3,5-triazine-2-carboxamide
CID 25165140
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 58659336
N-[[6-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dimethoxybenzamide
CID 19072615
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea
CID 71038616
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[7-(2-ethoxyethoxy)quinazolin-4-yl]oxyphenyl]urea
CID 57329160
1-[4-[[2-[[(4-chlorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 86566353
N-butyl-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 139036224
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;pentane
CID 144702966
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-oxopyridine-2-carboxamide
CID 151804255

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-N-ethoxypyrimidine-4-carboxamide?
The IUPAC name of 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-N-ethoxypyrimidine-4-carboxamide (CID 25164936) is 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-N-ethoxypyrimidine-4-carboxamide.
What is the SMILES notation for 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-N-ethoxypyrimidine-4-carboxamide?
The canonical SMILES for 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-N-ethoxypyrimidine-4-carboxamide is CCONC(=O)c1cc(Sc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ncn1.
What is the InChIKey of 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-N-ethoxypyrimidine-4-carboxamide?
The InChIKey is YVQQPBFLSSOXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O3S/c1-2-33-30-19(31)17-10-18(27-11-26-17)34-14-6-3-12(4-7-14)28-20(32)29-13-5-8-16(22)15(9-13)21(23,24)25/h3-11H,2H2,1H3,(H,30,31)(H2,28,29,32).
What are the key properties of 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-N-ethoxypyrimidine-4-carboxamide?
6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-N-ethoxypyrimidine-4-carboxamide has a molecular weight of 511.91 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-N-ethoxypyrimidine-4-carboxamide is sourced from PubChem (CID 25164936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).