(2S)-2-[4-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide

C24H31F3N4O — CID 131981350

IUPAC(2S)-2-[4-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1C1=NC(c2ccc(CCC3CCCC3)c(C(F)(F)F)c2)=CCCO1
InChIInChI=1S/C24H31F3N4O/c25-24(26,27)19-15-18(12-11-17(19)10-9-16-5-1-2-6-16)20-7-4-14-32-22(30-20)21-8-3-13-31(21)23(28)29/h7,11-12,15-16,21H,1-6,8-10,13-14H2,(H3,28,29)/t21-/m0/s1
InChIKeyAWFLZYNGGIZHHU-NRFANRHFSA-N
MW448.53 g/mol
LogP5.35
Rot. Bonds5

About (2S)-2-[4-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide

(2S)-2-[4-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide (PubChem CID 131981350) has the molecular formula C24H31F3N4O and a molecular weight of 448.53 g/mol. Its IUPAC name is (2S)-2-[4-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-2-[4-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide
PubChem CID131981350
Molecular FormulaC24H31F3N4O
Molecular Weight448.53 g/mol
Exact Mass448.24
IUPAC Name(2S)-2-[4-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1C1=NC(c2ccc(CCC3CCCC3)c(C(F)(F)F)c2)=CCCO1
InChIInChI=1S/C24H31F3N4O/c25-24(26,27)19-15-18(12-11-17(19)10-9-16-5-1-2-6-16)20-7-4-14-32-22(30-20)21-8-3-13-31(21)23(28)29/h7,11-12,15-16,21H,1-6,8-10,13-14H2,(H3,28,29)/t21-/m0/s1
InChIKeyAWFLZYNGGIZHHU-NRFANRHFSA-N
XLogP5.35
TPSA74.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate
CID 131981173
(2R,3S)-3-hydroxy-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide
CID 131981234
methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981266
methyl N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981322
methyl 1-ethyl-N-[1-[4-pentyl-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate
CID 131981337
methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981351
methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981473
methyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate
CID 131981478
methyl 1-carbamimidoyl-N-[(Z)-3-chloro-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 145056495
2-[3-[4-(2-Cyclopentylethyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 166763527
(2S,3S)-2-[4-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-1,3-oxazocin-2-yl]-3-hydroxypyrrolidine-1-carboximidamide
CID 173716334
(2S)-2-[4-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-1,3-oxazocin-2-yl]pyrrolidine-1-carboximidamide
CID 173716338

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of (2S)-2-[4-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide (CID 131981350) is (2S)-2-[4-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (2S)-2-[4-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (2S)-2-[4-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCC[C@H]1C1=NC(c2ccc(CCC3CCCC3)c(C(F)(F)F)c2)=CCCO1.
What is the InChIKey of (2S)-2-[4-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide?
The InChIKey is AWFLZYNGGIZHHU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31F3N4O/c25-24(26,27)19-15-18(12-11-17(19)10-9-16-5-1-2-6-16)20-7-4-14-32-22(30-20)21-8-3-13-31(21)23(28)29/h7,11-12,15-16,21H,1-6,8-10,13-14H2,(H3,28,29)/t21-/m0/s1.
What are the key properties of (2S)-2-[4-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide?
(2S)-2-[4-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide has a molecular weight of 448.53 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 131981350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).