N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzamide

About N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzamide

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzamide (PubChem CID 146456496) has the molecular formula C28H29F4N5OS and a molecular weight of 559.63 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzamide.

Molecular Properties

Compound Name	N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzamide
PubChem CID	146456496
Molecular Formula	C28H29F4N5OS
Molecular Weight	559.63 g/mol
Exact Mass	559.20
IUPAC Name	N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzamide
SMILES	[H]/N=C1\SCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cn(CC)nc2C(F)(F)F)c1
InChI	InChI=1S/C28H29F4N5OS/c1-3-37-15-22(25(35-37)28(30,31)32)20-11-17(14-36-8-9-39-27(36)33)12-21(13-20)26(38)34-24(18-4-5-18)19-6-7-23(29)16(2)10-19/h6-7,10-13,15,18,24,33H,3-5,8-9,14H2,1-2H3,(H,34,38)/b33-27-/t24-/m0/s1
InChIKey	BULASWCVLAEFGR-LMQTZDNFSA-N
XLogP	6.40
TPSA	74.01 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzamide?

The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzamide (CID 146456496) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzamide.

What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzamide?

The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzamide is [H]/N=C1\SCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cn(CC)nc2C(F)(F)F)c1.

What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzamide?

The InChIKey is BULASWCVLAEFGR-LMQTZDNFSA-N. The full InChI is InChI=1S/C28H29F4N5OS/c1-3-37-15-22(25(35-37)28(30,31)32)20-11-17(14-36-8-9-39-27(36)33)12-21(13-20)26(38)34-24(18-4-5-18)19-6-7-23(29)16(2)10-19/h6-7,10-13,15,18,24,33H,3-5,8-9,14H2,1-2H3,(H,34,38)/b33-27-/t24-/m0/s1.

What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzamide?

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzamide has a molecular weight of 559.63 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzamide is sourced from PubChem (CID 146456496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).