N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-4-propylpiperazine-1-carboxamide

C28H40F3N5O — CID 58720005

IUPACN-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-4-propylpiperazine-1-carboxamide
SMILESCCCN1CCN(C(=O)NCCCN2CC[C@@H]3Cc4[nH]c5ccc(C(F)(F)F)cc5c4[C@H](C)[C@H]3C2)CC1
InChIInChI=1S/C28H40F3N5O/c1-3-9-34-12-14-36(15-13-34)27(37)32-8-4-10-35-11-7-20-16-25-26(19(2)23(20)18-35)22-17-21(28(29,30)31)5-6-24(22)33-25/h5-6,17,19-20,23,33H,3-4,7-16,18H2,1-2H3,(H,32,37)/t19-,20-,23-/m1/s1
InChIKeyDGHRBKFUVIXGJW-TXTKFYIRSA-N
MW519.66 g/mol
LogP4.91
Rot. Bonds6

About N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-4-propylpiperazine-1-carboxamide

N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-4-propylpiperazine-1-carboxamide (PubChem CID 58720005) has the molecular formula C28H40F3N5O and a molecular weight of 519.66 g/mol. Its IUPAC name is N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-4-propylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-4-propylpiperazine-1-carboxamide
PubChem CID58720005
Molecular FormulaC28H40F3N5O
Molecular Weight519.66 g/mol
Exact Mass519.32
IUPAC NameN-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-4-propylpiperazine-1-carboxamide
SMILESCCCN1CCN(C(=O)NCCCN2CC[C@@H]3Cc4[nH]c5ccc(C(F)(F)F)cc5c4[C@H](C)[C@H]3C2)CC1
InChIInChI=1S/C28H40F3N5O/c1-3-9-34-12-14-36(15-13-34)27(37)32-8-4-10-35-11-7-20-16-25-26(19(2)23(20)18-35)22-17-21(28(29,30)31)5-6-24(22)33-25/h5-6,17,19-20,23,33H,3-4,7-16,18H2,1-2H3,(H,32,37)/t19-,20-,23-/m1/s1
InChIKeyDGHRBKFUVIXGJW-TXTKFYIRSA-N
XLogP4.91
TPSA54.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.66
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-4-propylpiperazine-1-carboxamide?
The IUPAC name of N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-4-propylpiperazine-1-carboxamide (CID 58720005) is N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-4-propylpiperazine-1-carboxamide.
What is the SMILES notation for N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-4-propylpiperazine-1-carboxamide?
The canonical SMILES for N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-4-propylpiperazine-1-carboxamide is CCCN1CCN(C(=O)NCCCN2CC[C@@H]3Cc4[nH]c5ccc(C(F)(F)F)cc5c4[C@H](C)[C@H]3C2)CC1.
What is the InChIKey of N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-4-propylpiperazine-1-carboxamide?
The InChIKey is DGHRBKFUVIXGJW-TXTKFYIRSA-N. The full InChI is InChI=1S/C28H40F3N5O/c1-3-9-34-12-14-36(15-13-34)27(37)32-8-4-10-35-11-7-20-16-25-26(19(2)23(20)18-35)22-17-21(28(29,30)31)5-6-24(22)33-25/h5-6,17,19-20,23,33H,3-4,7-16,18H2,1-2H3,(H,32,37)/t19-,20-,23-/m1/s1.
What are the key properties of N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-4-propylpiperazine-1-carboxamide?
N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-4-propylpiperazine-1-carboxamide has a molecular weight of 519.66 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-4-propylpiperazine-1-carboxamide is sourced from PubChem (CID 58720005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).