1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-(2,2-difluoroethyl)urea

C24H25Cl2F5N4O2S — CID 142344982

IUPAC1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-(2,2-difluoroethyl)urea
SMILESO=C(NCC(F)F)NCC1CCCN(C(=O)CN(Sc2ccc(Cl)cc2)c2cc(C(F)(F)F)ccc2Cl)C1
InChIInChI=1S/C24H25Cl2F5N4O2S/c25-17-4-6-18(7-5-17)38-35(20-10-16(24(29,30)31)3-8-19(20)26)14-22(36)34-9-1-2-15(13-34)11-32-23(37)33-12-21(27)28/h3-8,10,15,21H,1-2,9,11-14H2,(H2,32,33,37)
InChIKeyFFCIOUPFOIRALX-UHFFFAOYSA-N
MW599.45 g/mol
LogP6.33
Rot. Bonds9

About 1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-(2,2-difluoroethyl)urea

1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-(2,2-difluoroethyl)urea (PubChem CID 142344982) has the molecular formula C24H25Cl2F5N4O2S and a molecular weight of 599.45 g/mol. Its IUPAC name is 1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-(2,2-difluoroethyl)urea.

Molecular Properties

Compound Name1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-(2,2-difluoroethyl)urea
PubChem CID142344982
Molecular FormulaC24H25Cl2F5N4O2S
Molecular Weight599.45 g/mol
Exact Mass598.10
IUPAC Name1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-(2,2-difluoroethyl)urea
SMILESO=C(NCC(F)F)NCC1CCCN(C(=O)CN(Sc2ccc(Cl)cc2)c2cc(C(F)(F)F)ccc2Cl)C1
InChIInChI=1S/C24H25Cl2F5N4O2S/c25-17-4-6-18(7-5-17)38-35(20-10-16(24(29,30)31)3-8-19(20)26)14-22(36)34-9-1-2-15(13-34)11-32-23(37)33-12-21(27)28/h3-8,10,15,21H,1-2,9,11-14H2,(H2,32,33,37)
InChIKeyFFCIOUPFOIRALX-UHFFFAOYSA-N
XLogP6.33
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.45
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-[(1R,2R)-2-fluorocyclopropyl]urea
CID 162607984
N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3,3-difluoroazetidine-1-carboxamide
CID 142344926
1-[[1-[2-[2-chloro-N-phenylsulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 142344875
1-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]-3-cyclopropylurea
CID 142344611
tert-butyl N-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]-3-methylbutanoyl]piperidin-3-yl]methyl]carbamate
CID 142344688
N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]formamide;cyclopropanamine
CID 142344669
1-[(4-chlorophenyl)methyl]-3-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]urea
CID 119396282
(3S)-3-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 165430451
4-fluoro-N-[[(3R)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]benzamide
CID 42356810
1-cyclopropyl-3-[[(3S)-1-[(2R)-2-[2,4-dichloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]urea
CID 142344710
2-chloro-5-methylsulfanyl-N-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]benzamide
CID 94821318
1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea
CID 52513508

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-(2,2-difluoroethyl)urea?
The IUPAC name of 1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-(2,2-difluoroethyl)urea (CID 142344982) is 1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-(2,2-difluoroethyl)urea.
What is the SMILES notation for 1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-(2,2-difluoroethyl)urea?
The canonical SMILES for 1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-(2,2-difluoroethyl)urea is O=C(NCC(F)F)NCC1CCCN(C(=O)CN(Sc2ccc(Cl)cc2)c2cc(C(F)(F)F)ccc2Cl)C1.
What is the InChIKey of 1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-(2,2-difluoroethyl)urea?
The InChIKey is FFCIOUPFOIRALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2F5N4O2S/c25-17-4-6-18(7-5-17)38-35(20-10-16(24(29,30)31)3-8-19(20)26)14-22(36)34-9-1-2-15(13-34)11-32-23(37)33-12-21(27)28/h3-8,10,15,21H,1-2,9,11-14H2,(H2,32,33,37).
What are the key properties of 1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-(2,2-difluoroethyl)urea?
1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-(2,2-difluoroethyl)urea has a molecular weight of 599.45 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-(2,2-difluoroethyl)urea is sourced from PubChem (CID 142344982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).