(2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide

C29H38F3N3O4 — CID 23648366

IUPAC(2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide
SMILESCC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCCc1ccccc1)CC(=O)N1CCOCC1
InChIInChI=1S/C29H38F3N3O4/c1-21(2)26(20-33-24-11-13-25(14-12-24)39-29(30,31)32)34-28(37)23(10-6-9-22-7-4-3-5-8-22)19-27(36)35-15-17-38-18-16-35/h3-5,7-8,11-14,21,23,26,33H,6,9-10,15-20H2,1-2H3,(H,34,37)/t23-,26-/m1/s1
InChIKeyICMOGVUCPZRKGU-ZEQKJWHPSA-N
MW549.63 g/mol
LogP5.03
Rot. Bonds13

About (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide

(2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide (PubChem CID 23648366) has the molecular formula C29H38F3N3O4 and a molecular weight of 549.63 g/mol. Its IUPAC name is (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide
PubChem CID23648366
Molecular FormulaC29H38F3N3O4
Molecular Weight549.63 g/mol
Exact Mass549.28
IUPAC Name(2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide
SMILESCC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCCc1ccccc1)CC(=O)N1CCOCC1
InChIInChI=1S/C29H38F3N3O4/c1-21(2)26(20-33-24-11-13-25(14-12-24)39-29(30,31)32)34-28(37)23(10-6-9-22-7-4-3-5-8-22)19-27(36)35-15-17-38-18-16-35/h3-5,7-8,11-14,21,23,26,33H,6,9-10,15-20H2,1-2H3,(H,34,37)/t23-,26-/m1/s1
InChIKeyICMOGVUCPZRKGU-ZEQKJWHPSA-N
XLogP5.03
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-Dimethylethyl)-4-(2-methoxyphenyl)-alpha-phenyl-1-piperazinepropanamide
CID 115111
(2S)-N-tert-butyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanamide
CID 6604840
Succinamide peptidomimetic, 12
CID 11156785
Succinamide peptidomimetic, 15
CID 11157631
Succinamide peptidomimetic, 16
CID 11157632
Succinamide peptidomimetic, 26
CID 11168385
Succinamide peptidomimetic, 27
CID 11168613
Succinamide peptidomimetic, 32
CID 11180007
Succinamide peptidomimetic, 19
CID 11191512
Succinamide peptidomimetic, 34
CID 11203484
Succinamide peptidomimetic, 9
CID 11225780
Succinamide peptidomimetic, 33
CID 11238059

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide?
The IUPAC name of (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide (CID 23648366) is (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide.
What is the SMILES notation for (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide?
The canonical SMILES for (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide is CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCCc1ccccc1)CC(=O)N1CCOCC1.
What is the InChIKey of (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide?
The InChIKey is ICMOGVUCPZRKGU-ZEQKJWHPSA-N. The full InChI is InChI=1S/C29H38F3N3O4/c1-21(2)26(20-33-24-11-13-25(14-12-24)39-29(30,31)32)34-28(37)23(10-6-9-22-7-4-3-5-8-22)19-27(36)35-15-17-38-18-16-35/h3-5,7-8,11-14,21,23,26,33H,6,9-10,15-20H2,1-2H3,(H,34,37)/t23-,26-/m1/s1.
What are the key properties of (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide?
(2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide has a molecular weight of 549.63 g/mol, XLogP of 5.03, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide is sourced from PubChem (CID 23648366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).