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

C29H29F4N5O3 — CID 146455711

IUPACN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazol-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=c1\occn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)c(OCC)c(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C29H29F4N5O3/c1-4-40-25-20(22-15-37(3)36-26(22)29(31,32)33)12-17(14-38-9-10-41-28(38)34)13-21(25)27(39)35-24(18-5-6-18)19-7-8-23(30)16(2)11-19/h7-13,15,18,24,34H,4-6,14H2,1-3H3,(H,35,39)/b34-28-/t24-/m0/s1
InChIKeyXUNYMFWBUYKIIF-ARVBUAANSA-N
MW571.58 g/mol
LogP5.76
Rot. Bonds9

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

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazol-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146455711) has the molecular formula C29H29F4N5O3 and a molecular weight of 571.58 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazol-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazol-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
PubChem CID146455711
Molecular FormulaC29H29F4N5O3
Molecular Weight571.58 g/mol
Exact Mass571.22
IUPAC NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazol-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=c1\occn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)c(OCC)c(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C29H29F4N5O3/c1-4-40-25-20(22-15-37(3)36-26(22)29(31,32)33)12-17(14-38-9-10-41-28(38)34)13-21(25)27(39)35-24(18-5-6-18)19-7-8-23(30)16(2)11-19/h7-13,15,18,24,34H,4-6,14H2,1-3H3,(H,35,39)/b34-28-/t24-/m0/s1
InChIKeyXUNYMFWBUYKIIF-ARVBUAANSA-N
XLogP5.76
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.58
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazol-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazol-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146455711) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazol-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazol-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazol-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is [H]/N=c1\occn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)c(OCC)c(-c2cn(C)nc2C(F)(F)F)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazol-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The InChIKey is XUNYMFWBUYKIIF-ARVBUAANSA-N. The full InChI is InChI=1S/C29H29F4N5O3/c1-4-40-25-20(22-15-37(3)36-26(22)29(31,32)33)12-17(14-38-9-10-41-28(38)34)13-21(25)27(39)35-24(18-5-6-18)19-7-8-23(30)16(2)11-19/h7-13,15,18,24,34H,4-6,14H2,1-3H3,(H,35,39)/b34-28-/t24-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazol-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazol-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 571.58 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1,3-oxazol-3-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146455711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).