N-[2-[[(1S)-1-(3-tert-butyl-5-chlorophenyl)-3-oxopropyl]amino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide

About N-[2-[[(1S)-1-(3-tert-butyl-5-chlorophenyl)-3-oxopropyl]amino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide

N-[2-[[(1S)-1-(3-tert-butyl-5-chlorophenyl)-3-oxopropyl]amino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide (PubChem CID 130349869) has the molecular formula C26H31ClFN5O4 and a molecular weight of 532.02 g/mol. Its IUPAC name is N-[2-[[(1S)-1-(3-tert-butyl-5-chlorophenyl)-3-oxopropyl]amino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide.

Molecular Properties

Compound Name	N-[2-[[(1S)-1-(3-tert-butyl-5-chlorophenyl)-3-oxopropyl]amino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide
PubChem CID	130349869
Molecular Formula	C26H31ClFN5O4
Molecular Weight	532.02 g/mol
Exact Mass	531.20
IUPAC Name	N-[2-[[(1S)-1-(3-tert-butyl-5-chlorophenyl)-3-oxopropyl]amino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide
SMILES	CC(C)(C)c1cc(Cl)cc([C@H](CC=O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(F)CN3)c2)c1
InChI	InChI=1S/C26H31ClFN5O4/c1-26(2,3)17-6-15(7-18(27)10-17)22(4-5-34)33-23(36)14-29-24(37)16-8-20(11-21(35)9-16)32-25-30-12-19(28)13-31-25/h5-11,19,22,35H,4,12-14H2,1-3H3,(H,29,37)(H,33,36)(H2,30,31,32)/t22-/m0/s1
InChIKey	FBIUKSSYDDBAMG-QFIPXVFZSA-N
XLogP	3.23
TPSA	131.92 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.02
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S)-1-(3-tert-butyl-5-chlorophenyl)-3-oxopropyl]amino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide?

The IUPAC name of N-[2-[[(1S)-1-(3-tert-butyl-5-chlorophenyl)-3-oxopropyl]amino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide (CID 130349869) is N-[2-[[(1S)-1-(3-tert-butyl-5-chlorophenyl)-3-oxopropyl]amino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide.

What is the SMILES notation for N-[2-[[(1S)-1-(3-tert-butyl-5-chlorophenyl)-3-oxopropyl]amino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide?

The canonical SMILES for N-[2-[[(1S)-1-(3-tert-butyl-5-chlorophenyl)-3-oxopropyl]amino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide is CC(C)(C)c1cc(Cl)cc([C@H](CC=O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(F)CN3)c2)c1.

What is the InChIKey of N-[2-[[(1S)-1-(3-tert-butyl-5-chlorophenyl)-3-oxopropyl]amino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide?

The InChIKey is FBIUKSSYDDBAMG-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31ClFN5O4/c1-26(2,3)17-6-15(7-18(27)10-17)22(4-5-34)33-23(36)14-29-24(37)16-8-20(11-21(35)9-16)32-25-30-12-19(28)13-31-25/h5-11,19,22,35H,4,12-14H2,1-3H3,(H,29,37)(H,33,36)(H2,30,31,32)/t22-/m0/s1.

What are the key properties of N-[2-[[(1S)-1-(3-tert-butyl-5-chlorophenyl)-3-oxopropyl]amino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide?

N-[2-[[(1S)-1-(3-tert-butyl-5-chlorophenyl)-3-oxopropyl]amino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide has a molecular weight of 532.02 g/mol, XLogP of 3.23, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(1S)-1-(3-tert-butyl-5-chlorophenyl)-3-oxopropyl]amino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide is sourced from PubChem (CID 130349869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).