(3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(3S)-4-methyl-2-morpholin-4-ylhex-1-en-3-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide

C40H51F4N5O3 — CID 89226980

IUPAC(3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(3S)-4-methyl-2-morpholin-4-ylhex-1-en-3-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESC=C(N[C@]1(C(=O)N[C@H](C(=C)N2CCOCC2)C(C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1)[C@@H](NC(=O)Cc1ccccc1F)C(C)CC
InChIInChI=1S/C40H51F4N5O3/c1-7-24(3)35(46-34(50)22-28-12-9-10-15-32(28)41)26(5)48-39(38(51)47-36(25(4)8-2)27(6)49-18-20-52-21-19-49)17-16-33-30(23-39)29-13-11-14-31(37(29)45-33)40(42,43)44/h9-15,24-25,35-36,45,48H,5-8,16-23H2,1-4H3,(H,46,50)(H,47,51)/t24?,25?,35-,36-,39+/m0/s1
InChIKeyVTSJQVPNGVRYOX-JKPWVIISSA-N
MW725.87 g/mol
LogP6.81
Rot. Bonds14

About (3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(3S)-4-methyl-2-morpholin-4-ylhex-1-en-3-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide

(3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(3S)-4-methyl-2-morpholin-4-ylhex-1-en-3-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide (PubChem CID 89226980) has the molecular formula C40H51F4N5O3 and a molecular weight of 725.87 g/mol. Its IUPAC name is (3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(3S)-4-methyl-2-morpholin-4-ylhex-1-en-3-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound Name(3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(3S)-4-methyl-2-morpholin-4-ylhex-1-en-3-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
PubChem CID89226980
Molecular FormulaC40H51F4N5O3
Molecular Weight725.87 g/mol
Exact Mass725.39
IUPAC Name(3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(3S)-4-methyl-2-morpholin-4-ylhex-1-en-3-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESC=C(N[C@]1(C(=O)N[C@H](C(=C)N2CCOCC2)C(C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1)[C@@H](NC(=O)Cc1ccccc1F)C(C)CC
InChIInChI=1S/C40H51F4N5O3/c1-7-24(3)35(46-34(50)22-28-12-9-10-15-32(28)41)26(5)48-39(38(51)47-36(25(4)8-2)27(6)49-18-20-52-21-19-49)17-16-33-30(23-39)29-13-11-14-31(37(29)45-33)40(42,43)44/h9-15,24-25,35-36,45,48H,5-8,16-23H2,1-4H3,(H,46,50)(H,47,51)/t24?,25?,35-,36-,39+/m0/s1
InChIKeyVTSJQVPNGVRYOX-JKPWVIISSA-N
XLogP6.81
TPSA98.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.87
LogP ≤ 56.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(3S)-4-methyl-2-morpholin-4-ylhex-1-en-3-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(3S)-4-methyl-2-morpholin-4-ylhex-1-en-3-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of (3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(3S)-4-methyl-2-morpholin-4-ylhex-1-en-3-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide (CID 89226980) is (3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(3S)-4-methyl-2-morpholin-4-ylhex-1-en-3-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for (3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(3S)-4-methyl-2-morpholin-4-ylhex-1-en-3-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for (3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(3S)-4-methyl-2-morpholin-4-ylhex-1-en-3-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide is C=C(N[C@]1(C(=O)N[C@H](C(=C)N2CCOCC2)C(C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1)[C@@H](NC(=O)Cc1ccccc1F)C(C)CC.
What is the InChIKey of (3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(3S)-4-methyl-2-morpholin-4-ylhex-1-en-3-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The InChIKey is VTSJQVPNGVRYOX-JKPWVIISSA-N. The full InChI is InChI=1S/C40H51F4N5O3/c1-7-24(3)35(46-34(50)22-28-12-9-10-15-32(28)41)26(5)48-39(38(51)47-36(25(4)8-2)27(6)49-18-20-52-21-19-49)17-16-33-30(23-39)29-13-11-14-31(37(29)45-33)40(42,43)44/h9-15,24-25,35-36,45,48H,5-8,16-23H2,1-4H3,(H,46,50)(H,47,51)/t24?,25?,35-,36-,39+/m0/s1.
What are the key properties of (3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(3S)-4-methyl-2-morpholin-4-ylhex-1-en-3-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
(3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(3S)-4-methyl-2-morpholin-4-ylhex-1-en-3-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide has a molecular weight of 725.87 g/mol, XLogP of 6.81, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(3S)-4-methyl-2-morpholin-4-ylhex-1-en-3-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 89226980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).