N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]formamide;cyclopropanamine

About N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]formamide;cyclopropanamine

N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]formamide;cyclopropanamine (PubChem CID 142344669) has the molecular formula C27H33Cl2F3N4O4S and a molecular weight of 637.55 g/mol. Its IUPAC name is N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]formamide;cyclopropanamine.

Molecular Properties

Compound Name	N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]formamide;cyclopropanamine
PubChem CID	142344669
Molecular Formula	C27H33Cl2F3N4O4S
Molecular Weight	637.55 g/mol
Exact Mass	636.16
IUPAC Name	N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]formamide;cyclopropanamine
SMILES	CCC(C(=O)N1CCCC(CNC=O)C1)N(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1.NC1CC1
InChI	InChI=1S/C24H26Cl2F3N3O4S.C3H7N/c1-2-21(23(34)31-11-3-4-16(14-31)13-30-15-33)32(37(35,36)19-8-6-18(25)7-9-19)22-12-17(24(27,28)29)5-10-20(22)26;4-3-1-2-3/h5-10,12,15-16,21H,2-4,11,13-14H2,1H3,(H,30,33);3H,1-2,4H2
InChIKey	HDHDSNWLLAJOKS-UHFFFAOYSA-N
XLogP	5.08
TPSA	112.81 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.55
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]formamide;cyclopropanamine?

The IUPAC name of N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]formamide;cyclopropanamine (CID 142344669) is N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]formamide;cyclopropanamine.

What is the SMILES notation for N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]formamide;cyclopropanamine?

The canonical SMILES for N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]formamide;cyclopropanamine is CCC(C(=O)N1CCCC(CNC=O)C1)N(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1.NC1CC1.

What is the InChIKey of N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]formamide;cyclopropanamine?

The InChIKey is HDHDSNWLLAJOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2F3N3O4S.C3H7N/c1-2-21(23(34)31-11-3-4-16(14-31)13-30-15-33)32(37(35,36)19-8-6-18(25)7-9-19)22-12-17(24(27,28)29)5-10-20(22)26;4-3-1-2-3/h5-10,12,15-16,21H,2-4,11,13-14H2,1H3,(H,30,33);3H,1-2,4H2.

What are the key properties of N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]formamide;cyclopropanamine?

N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]formamide;cyclopropanamine has a molecular weight of 637.55 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]formamide;cyclopropanamine is sourced from PubChem (CID 142344669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).